I-TASSER results

I-TASSER results for job id Rv2508c

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Input Sequence in FASTA format

>protein (445 residues)
MNNPGSRAGTLLHFRVVAWAMWDCGSTGLNAIVTTFVFSVYLTSAVGQGLPGGTSPASWL
GRAGAVAGLTIGVLAPVVGVWVESPHRRRVALSVLTGTAVALTCAMFLIRDDPRYLWAGL
VLLAATAASSDLSSVPYNAMLRQLSTPSTAGRISGFGWASGYVGSVALLLVIYLGFMSGS
GSQRGLLQLPVANGLNVRMAMLVAAAWLALLGLPLLLVAHRLPDSGAASHPSTGLLGGYR
KLWTEISAEWRRDRNLVYFLVASAIFRDGLAAIFAFGAVLGVNAYGLTQADVLIFGAAAS
VVAAVGAVLGGFVDHRIGSKPVIVGSLAAIIAAALTLLTLSGPTAFWACGLLLCVFIGPA
QSSARALLLHMAQHGKEGVAFGLYTMTGRAVSFLGPWLFSVFVDVFHTVRAGLGGVCLVL
TTGLLLMLRVQVSRHGGALTTAQSS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MNNPGSRAGTLLHFRVVAWAMWDCGSTGLNAIVTTFVFSVYLTSAVGQGLPGGTSPASWLGRAGAVAGLTIGVLAPVVGVWVESPHRRRVALSVLTGTAVALTCAMFLIRDDPRYLWAGLVLLAATAASSDLSSVPYNAMLRQLSTPSTAGRISGFGWASGYVGSVALLLVIYLGFMSGSGSQRGLLQLPVANGLNVRMAMLVAAAWLALLGLPLLLVAHRLPDSGAASHPSTGLLGGYRKLWTEISAEWRRDRNLVYFLVASAIFRDGLAAIFAFGAVLGVNAYGLTQADVLIFGAAASVVAAVGAVLGGFVDHRIGSKPVIVGSLAAIIAAALTLLTLSGPTAFWACGLLLCVFIGPAQSSARALLLHMAQHGKEGVAFGLYTMTGRAVSFLGPWLFSVFVDVFHTVRAGLGGVCLVLTTGLLLMLRVQVSRHGGALTTAQSS
Prediction	CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHCCC
Conf.Score	9988888888876456666676665689999999999999999998767787557999999999999999999999999986578976689999999999999999984786569999999999999999888899999878768865446788999999999999999999999975566766655666544567789999999999999999998744678887776655568889999999999999866799999999999999999999999999999988877899999999999999999999999998788568999999999999999747888999999999999998899999999999799866778899999999999999999999999998984579999999999999999865766654555555569
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MNNPGSRAGTLLHFRVVAWAMWDCGSTGLNAIVTTFVFSVYLTSAVGQGLPGGTSPASWLGRAGAVAGLTIGVLAPVVGVWVESPHRRRVALSVLTGTAVALTCAMFLIRDDPRYLWAGLVLLAATAASSDLSSVPYNAMLRQLSTPSTAGRISGFGWASGYVGSVALLLVIYLGFMSGSGSQRGLLQLPVANGLNVRMAMLVAAAWLALLGLPLLLVAHRLPDSGAASHPSTGLLGGYRKLWTEISAEWRRDRNLVYFLVASAIFRDGLAAIFAFGAVLGVNAYGLTQADVLIFGAAASVVAAVGAVLGGFVDHRIGSKPVIVGSLAAIIAAALTLLTLSGPTAFWACGLLLCVFIGPAQSSARALLLHMAQHGKEGVAFGLYTMTGRAVSFLGPWLFSVFVDVFHTVRAGLGGVCLVLTTGLLLMLRVQVSRHGGALTTAQSS
Prediction	6754556555423120000000000000000000021211100100233243432000010223133222323310310020023322200011102201210110000012010112222222212211110100000000100253210100020112113111312332322220232332101001112220011011100331221010000114424635445544542141024003301410432210001120200220033023000001012112232100010133323213220230020022122210000002222200000000100000000001200000000000000001102472201000111121330133113201200021323201111001122212210000326365544554668
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320                 340                 360                 380                 400                 420                 440

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHCCC
MNNPGSRAGTLLHFRVVAWAMWDCGSTGLNAIVTTFVFSVYLTSAVGQGLPGGTSPASWLGRAGAVAGLTIGVLAPVVGVWVESPHRRRVALSVLTGTAVALTCAMFLIRDDPRYLWAGLVLLAATAASSDLSSVPYNAMLRQLSTPSTAGRISGFGWASGYVGSVALLLVIYLGFMSGSGSQRGLLQLPVANGLNVRMAMLVAAAWLALLGLPLLLVAHRLPDSGAASHPSTGLLGGYRKLWTEISAEWRRDRNLVYFLVASAIFRDGLAAIFAFGAVLGVNAYGLTQADVLIFGAAASVVAAVGAVLGGFVDHRIGSKPVIVGSLAAIIAAALTLLTLSGPTAFWACGLLLCVFIGPAQSSARALLLHMAQHGKEGVAFGLYTMTGRAVSFLGPWLFSVFVDVFHTVRAGLGGVCLVLTTGLLLMLRVQVSRHGGALTTAQSS

3wdoA

0.13

0.11

0.90

1.57

MUSTER

--------DYKMTPGERRATWGLGTVFSLRMLGMFMVLPVLTTYGMALQGAS----EALIGIAIGIYGLTQAVFQIPFGLLSDRIGRKPLIVGGLAVFAAGSVIAALSDS-----IWGIILGRALQGSG--AIAAAVMALLSDLTREQNRTKAMAFIGVSFGITFAIAMVLGPIITHKL----------------GLHALFWMIAILATTGIALTIWVVPNSSTHVLNRESGM-VKGSFSKVLAE--------PRLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNA-QTQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAGYKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFD-GQGVFLAGAMLAAVWLAVASTMKEPPYVSSLRIEIPA

3wdoA

0.12

0.11

0.90

1.35

dPPAS

--------DYKMTPGERRATWGLGTVFSLRMLGMFMVLPVLTTYGMALQGAS----EALIGIAIGIYGLTQAVFQIPFGLLSDRIGRKPLIVGGLAVFAAGSVIAALSDS-------IWGIILGRALQGSGAIAAAVMALLSDLTREQNRTKAMAFIGVSFGITFAIAMVLGPIITHKLG----------------LHALFWMIAILATTGIALTIWVVPNSSTHVLNRESGMV---------KGSFSKVLAEPRLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNA-QTQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAGYKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFD-GQGVFLAGAMLAAVWLAVASTMKEPPYVSSLRIEIPA

4j05A

0.12

0.11

0.90

2.14

wdPPAS

-----------PQIKLVLLAGVGFFLDAYDLFIINQVAPMLAQVY-----PKTGLPAQRQDLMKAAANIGCVVGQVMFGVLGDSFGRKFVYGKELILIIVATIFQMSAPSHWNRVLTWITICRVFLGIGIGGDYPMSATVVSDRANIHRRGTLLCFIFANQGWGSFVGSLVTIVTISGFKH--RLKSGHTHDVDKAWRILIGLSLIPAFGTLYQ-------------------------WQEFVAYFSTWNHFRNLLGSMLGWFLVDIAFYGINLNQSVVLAQIGFAGFQLATGNIIVTALGFLPGYYFTLFLIDIVGRKKLQFMGFIMSGLFLAILAGEGKGPLLACFTFMQFFFNFGANTTTFIVAAELFPTRIRASAHGISAAAGKCGAILSSLVFNQLKAKIG-TSAVLWIFFSTCILGFISTFLIDETMGVDPDEKDLEE

3wdoA

0.13

0.11

0.89

2.20

wMUSTER

MT-----------PGERRATWGLGTVFSLRMLGMFMVLPVLTTYGMALQGAS----EALIGIAIGIYGLTQAVFQIPFGLLSDRIGRKPLIVGGLAVFAAGSVIAALSDS-----IWGIILGRALQGSG--AIAAAVMALLSDLTREQNRTKAMAFIGVSFGITFAIAMVLGPIITHKL----------------GLHALFWMIAILATTGIALTIWVVPNSSTHVLNRESGM-VKGSFSKVLAE--------PRLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNA-QTQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAGYKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFD-GQGVFLAGAMLAAVWLAVASTMKEPPYVSSLRIEIPA

4m64A

0.12

0.11

0.91

3.48

wPPAS

MS-----------TTKLSYGFGAFGKDFAIGIVYMYLMYYYTDVV----------SVGLVGTLFLVARIWDAINDPIMGWIVNATGKFKPWILIGTLTNSLVLFLLFSAHLGTAQVVFVCVTYILWGMTYTIMDIPFWSLVPTITLKREREQLVPFPRFFASLAGFVTAGITLPFVSYVGGAD---------RGFGFQMFTLVLIAFFIASTIVTLRNVHEVYSSDNGVTAG-RPHLTLKTIVGLIY----KNDQLSCLLGMALAYNIASNIINGFAIYYFTYVIG-DADLFPYYLSYAGAANLLTLIVFPRLVKMLSRRILWAGASVMPVLSCAGLFAMHNAALIVAAGIFLNIGTALFWVLQVIMVADTVDIRCESIAYSVQTMVVKGGSAFAAFFIALVLGLIG-QFIMIVLPVLFFMMTLVLYFRLNGDMLRKIQIH----

3wdoA

0.13

0.11

0.90

2.37

dPPAS2

--------DYKMTPGERRATWGLGTVFSLRMLGMFMVLPVLTTYGMALQGAS----EALIGIAIGIYGLTQAVFQIPFGLLSDRIGRKPLIVGGLAVFAAGSVIAALSDS-----IWGIILGRALQGSG--AIAAAVMALLSDLTREQNRTKAMAFIGVSFGITFAIAMVLGPIITHKL----------------GLHALFWMIAILATTGIALTIWVVPNSSTHVLNRESGM-VKGSFSKVLAE--------PRLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNA-QTQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAGYKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFD-GQGVFLAGAMLAAVWLAVASTMKEPPYVSSLRIEIPA

4m64A

0.11

0.92

2.97

PPAS

MS---------SMTTKLSYGFGAFGKDFAIGIVYMYLMYYYTDVV----------SVGLVGTLFLVARIWDAINDPIMGWIVNATGKFKPWILIGTLTNSLVLFLLFSAFEGTAQVVFVCVTYILWGMTYTIMDIPFWSLVPTITLKREREQLVPFPRFFASLAGFVTAGITLPFVSYVGGA---------DRGFGFQMFTLVLIAFFIASTIVTLRNVHEVYSSDNGVTAG-----RPHLTLKTIVGLIYKNDQLSCLLGMALAYNIASNIINGFAIYYFTYVIG-DADLFPYYLSYAGAANLLTLIVFPRLVKMLSRRILWAGASVMPVLSCAGLFAMHNAALIVAAGIFLNIGTALFWVLQVIMVADTVDIRCESIAYSVQTMVVKGGSAFAAFFIALVLGLIGYTFIMIVLPVLFFMMTLVLYFRLNGDMLRKIQIHLL--

3wdoA

0.13

0.11

0.90

4.40

Env-PPAS

--------DYKMTPGERRATWGLGTVFSLRMLGMFMVLPVLTTYGMALQGAS----EALIGIAIGIYGLTQAVFQIPFGLLSDRIGRKPLIVGGLAVFAAGSVIAALSDS-----IWGIILGRALQGSG--AIAAAVMALLSDLTREQNRTKAMAFIGVSFGITFAIAMVLGPIITHK--------LG--------LHALFWMIAILATTGIALTIWVVPNSSTHVLNRESGM-VKGSFSKVLAE--------PRLLKLNFGIMCLHMLLMSTFVALPGQLADAGFPEHWKVYLATMLIAFGSVVPFIIYAEVKRKMKQVFVFCVGLIVVAEIVLWNA-QTQFWQLVVGVQLFFVAFNLMEALLPSLISKESPAGYKGTAMGVYSTSQFLGVAIGGSLGGWIDGMFD-GQGVFLAGAMLAAVWLAVASTMKEPPYVSSLRIEIPA

4m64A

0.12

0.11

0.92

1.53

MUSTER

--------MSISMTTKLSYGFGAFGKDFAIGIVYMYLMYYYTDVV---GLSVG-----LVGTLFLVARIWDAINDPIMGWIVNAWGKFKPWILIGTLTNSLVLFLLFSAFEGTAQVVFVCVTYILWGMTYTIMDIPFWSLVPTITLKREREQLVPFPRFFASLAGFVTAGITLPFVSYVGGAD---------RGFGFQMFTLVLIAFFIASTIVTLRNVHEVYSSDNGVTAG-RPHLTLKTIVGLIY----KNDQLSCLLGMALAYNIASNIINGFAIYYFTYVIG-DADLFPYYLSYAGAANLLTLIVFPRLVKMLSRRILWAGASVMPVLSCAGLFAMHNAALIVAAGIFLNIGTALFWVLQVIMVADTVDIRCESIAYSVQTMVVKGGSAFAAFFIALVLGLIG-QFIMIVLPVLFFMMTLVLYFRLNGDMLRKIQIHLL--

4zowA

0.12

0.11

0.87

1.32

dPPAS

----------RLGRQALLFPLCLVLYEFSTYIGNDMIQPGMLAVVEQYQAGI-----DWVPTSMTAYLAGGMFLQWLLGPLSDRIGRRPVMLAGVVWFIVTCLAILLAQN-----IEQFTLLRFLQGISLCFIGAVGYAAIRESFEEAVCIKITALMANVALIAPLLGPLVGAAWIHVLP----------------WEGMFVLFAALAAISFFGLQRAMPETATRIGEKLSLKELGRDYKLVLK--------NGRFVAGALALGFVSLPLLAWIAQSPIIIITGEQLSSYEYGLLQVPIFGALIAGNLLLARLTSRRTVRSLIIMGGWPIMIGLLVAAAAHAYLWMTAGLSIYAFGIGLANAGLVRLTLFASDMS-KGTVSAAMGMLQMLIFTVGIEISKHAWLNGGNGLFNLFNLVNGILWLSLMVIFLK--------------

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 1 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=0.77

Estimated TM-score = 0.82±0.09

Estimated RMSD = 5.4±3.4Å

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	3wdoA	0.866	1.54	0.128	0.897
2	5c65A	0.785	3.00	0.104	0.888
3	4gbyA	0.783	3.50	0.119	0.919
4	3o7pA	0.759	3.18	0.100	0.874
5	4ybqA	0.750	3.39	0.112	0.874
6	5aymA	0.733	3.12	0.096	0.843
7	4j05A	0.719	3.91	0.128	0.874
8	4pypA	0.711	4.09	0.090	0.883
9	4zowA	0.702	4.10	0.127	0.863
10	4m64A	0.698	4.42	0.105	0.885

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.07	3	2qjkA	HEM	Rep, Mult	22,26,29,30,88,91,92,95,96,98,99,130,133,137
2	0.05	2	5c65A	Y01	Rep, Mult	76,239,260,264,268,387,390,395
3	0.04	2	4zwbA	MAL	Rep, Mult	158,161,162,165,266,267,271,297,357,358,365,392
4	0.02	1	1vd5A	MPD	Rep, Mult	384,388,430
5	0.02	1	1b0nA	ZN	Rep, Mult	404,407
6	0.02	1	1vf5S	III	Rep, Mult	425,426
7	0.02	1	1zrtC	HEM	Rep, Mult	21,22,23,24,26,27,91,92,94,98,133,136,140,144
8	0.02	1	3rkoN	LFA	Rep, Mult	262,265,266,269,363,364
9	0.02	1	4am9A	BU3	Rep, Mult	396,418
10	0.02	1	3rkoC	LFA	Rep, Mult	70,73,77
11	0.02	1	2yiuD	HEM	Rep, Mult	273,274,277,278,281,331,335,336,338,339,349,350,353
12	0.02	1	2xquA	CVM	Rep, Mult	88,92
13	0.02	1	4fe1B	CLA	Rep, Mult	95,105
14	0.02	1	1m57D	PEH	Rep, Mult	386,390
15	0.02	1	1xmeC	HAS	Rep, Mult	416,420
16	0.02	1	3g61A	0JZ	Rep, Mult	82,365,378,381,384,385
17	0.02	1	1cwqA	UND	Rep, Mult	74,78
18	0.02	1	1n38A	CH1	Rep, Mult	90,91,135,136,139,140
19	0.02	1	2r9rB	PGW	Rep, Mult	242,257

	Download the all possible binding ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.060	3fjoA	0.230	6.82	0.048	0.366	1.6.2.4	NA
2	0.060	2e7zA	0.344	7.46	0.037	0.589	4.2.1.71	138
3	0.060	2is6A	0.340	7.06	0.064	0.553	3.6.4.12	NA
4	0.060	3dt7A	0.338	7.20	0.040	0.557	4.1.1.32	389
5	0.060	2wbiB	0.343	6.11	0.022	0.506	1.3.99.-	269
6	0.060	1gthA	0.341	7.36	0.028	0.589	1.3.1.2	146
7	0.060	2uxwA	0.347	6.85	0.043	0.548	1.3.99.-	NA
8	0.060	1ahpA	0.311	7.02	0.035	0.499	2.4.1.1	NA
9	0.060	1ygpA	0.348	7.09	0.053	0.564	2.4.1.1	NA
10	0.060	2azdB	0.330	7.70	0.066	0.580	2.4.1.1	364
11	0.060	2wybB	0.336	7.18	0.079	0.564	3.5.1.97	NA
12	0.060	3cxhN	0.349	6.23	0.059	0.521	1.10.2.2	61
13	0.060	1llwA	0.349	7.86	0.043	0.620	1.4.7.1	NA
14	0.060	3ig5A	0.335	7.47	0.045	0.566	6.3.2.2	NA
15	0.060	3g61A	0.362	7.66	0.055	0.645	3.6.3.44	27
16	0.060	1gpeB	0.334	7.69	0.061	0.580	1.1.3.4	154
17	0.060	2wyeB	0.340	7.18	0.070	0.566	3.5.1.97	NA
18	0.060	2a06C	0.350	6.36	0.060	0.524	1.10.2.2	NA
19	0.060	3kx2B	0.342	6.90	0.024	0.548	3.6.4.13	87

(a)	Cscore^EC is the confidence score for the EC number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.24	0.642	4.91	0.08	0.85	4tpgA	GO:0005215 GO:0005427 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021 GO:0035672 GO:0042802
1	0.23	0.763	3.37	0.11	0.89	4ybqB	GO:0003044 GO:0005215 GO:0005353 GO:0005355 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0015755 GO:0015758 GO:0016020 GO:0016021 GO:0016324 GO:0022857 GO:0022891 GO:0042383 GO:0055085 GO:0070061 GO:0071332 GO:1904659 GO:1990539
2	0.23	0.719	3.91	0.13	0.87	4j05A	GO:0005215 GO:0016020 GO:0016021 GO:0022857 GO:0055085
3	0.20	0.677	5.05	0.08	0.90	4uvmA	GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
4	0.20	0.708	4.06	0.11	0.88	4yb9D	GO:0003044 GO:0005215 GO:0005353 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0009750 GO:0015755 GO:0016020 GO:0016021 GO:0016324 GO:0022857 GO:0022891 GO:0042383 GO:0055085 GO:0070061 GO:0071332 GO:1990539
5	0.19	0.758	3.43	0.10	0.89	3o7qA	GO:0005886 GO:0005887 GO:0005975 GO:0006004 GO:0006810 GO:0008643 GO:0015150 GO:0015293 GO:0015517 GO:0015518 GO:0015535 GO:0015751 GO:0015756 GO:0015757 GO:0016020 GO:0016021 GO:0055085
6	0.19	0.634	4.76	0.08	0.83	2xutA	GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
7	0.17	0.787	3.19	0.10	0.90	4zw9A	GO:0005215 GO:0005355 GO:0005536 GO:0005886 GO:0005887 GO:0005975 GO:0006810 GO:0008643 GO:0015758 GO:0016020 GO:0016021 GO:0019852 GO:0022857 GO:0022891 GO:0033300 GO:0055056 GO:0055085 GO:0070062 GO:0070837 GO:1904659
8	0.16	0.783	3.50	0.12	0.92	4gbyA	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0015293 GO:0015519 GO:0015753 GO:0016020 GO:0016021 GO:0022857 GO:0022891 GO:0055085
9	0.15	0.590	5.61	0.11	0.84	5ayoA	GO:0005381 GO:0016020 GO:0016021 GO:0034755
10	0.11	0.710	4.14	0.09	0.89	5eqgA	GO:0000139 GO:0001939 GO:0005215 GO:0005355 GO:0005622 GO:0005737 GO:0005829 GO:0005886 GO:0005887 GO:0005901 GO:0005911 GO:0005989 GO:0006461 GO:0006810 GO:0006970 GO:0008643 GO:0015758 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0019852 GO:0019900 GO:0022857 GO:0022891 GO:0030496 GO:0030864 GO:0031982 GO:0033300 GO:0042149 GO:0042470 GO:0042802 GO:0042908 GO:0042910 GO:0043621 GO:0045121 GO:0050796 GO:0055056 GO:0055085 GO:0070062 GO:0070837 GO:0072562 GO:1904659
11	0.11	0.695	4.26	0.13	0.87	4zp0A	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006855 GO:0015238 GO:0015385 GO:0015386 GO:0016020 GO:0016021 GO:0030641 GO:0035725 GO:0046677 GO:0055085 GO:0071805
12	0.10	0.662	5.04	0.07	0.89	4xnjA	GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021 GO:0042802
13	0.10	0.669	4.49	0.12	0.85	4ldsA	GO:0005215 GO:0006810 GO:0016020 GO:0016021 GO:0022857 GO:0022891 GO:0055085
14	0.09	0.672	4.60	0.11	0.87	4ja4A	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0015293 GO:0015519 GO:0015753 GO:0016020 GO:0016021 GO:0022857 GO:0022891 GO:0055085
15	0.08	0.654	4.87	0.10	0.87	4oh3A	GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
16	0.08	0.643	5.30	0.10	0.87	5a2nA	GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
17	0.08	0.646	5.39	0.08	0.90	4ikvA	GO:0005215 GO:0006810 GO:0006857 GO:0015197 GO:0015833 GO:0016020 GO:0016021
18	0.07	0.639	4.93	0.09	0.85	4q65A	GO:0005215 GO:0005886 GO:0005887 GO:0006810 GO:0006857 GO:0015031 GO:0015197 GO:0015333 GO:0015833 GO:0015992 GO:0016020 GO:0016021 GO:0042936 GO:0042938
19	0.07	0.651	4.99	0.10	0.87	4oh3B	GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
20	0.07	0.609	5.49	0.09	0.86	2cfpA	GO:0005351 GO:0005886 GO:0005887 GO:0006810 GO:0008643 GO:0015293 GO:0015528 GO:0015767 GO:0015992 GO:0016020 GO:0016021 GO:0030395 GO:0055085
21	0.07	0.590	5.01	0.09	0.80	2gfpA	GO:0005886 GO:0006810 GO:0006855 GO:0015238 GO:0015893 GO:0016020 GO:0016021 GO:0055085
22	0.06	0.287	7.05	0.07	0.47	5i1mV	GO:0000220 GO:0000324 GO:0000329 GO:0005773 GO:0005774 GO:0006461 GO:0006797 GO:0006810 GO:0006811 GO:0007035 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016049 GO:0033179 GO:0046961 GO:0051117 GO:0070072
23	0.06	0.251	6.86	0.03	0.40	1dceA	GO:0004659 GO:0004663 GO:0005968 GO:0008270 GO:0008318 GO:0016740 GO:0017137 GO:0018342 GO:0018344
24	0.06	0.273	7.73	0.06	0.48	2d0oA	GO:0000166 GO:0005524 GO:0046872
25	0.06	0.264	7.12	0.05	0.43	4jevB	GO:0003824 GO:0003992 GO:0005737 GO:0005829 GO:0006520 GO:0006525 GO:0006526 GO:0008483 GO:0008652 GO:0009016 GO:0009085 GO:0009089 GO:0016740 GO:0030170 GO:0042802
26	0.06	0.233	7.36	0.04	0.39	1pquA	GO:0003942 GO:0004073 GO:0005737 GO:0006520 GO:0008652 GO:0009085 GO:0009086 GO:0009088 GO:0009089 GO:0009097 GO:0016491 GO:0016620 GO:0019877 GO:0046983 GO:0050661 GO:0051287 GO:0055114 GO:0071266
27	0.06	0.223	6.06	0.04	0.32	3kexA	GO:0000165 GO:0000166 GO:0003197 GO:0004672 GO:0004713 GO:0004888 GO:0005088 GO:0005524 GO:0005576 GO:0005615 GO:0005622 GO:0005886 GO:0005887 GO:0006468 GO:0007162 GO:0007165 GO:0007169 GO:0007422 GO:0007507 GO:0009968 GO:0014037 GO:0014065 GO:0014066 GO:0014068 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016323 GO:0016324 GO:0016328 GO:0016740 GO:0018108 GO:0019838 GO:0021545 GO:0030296 GO:0038128 GO:0038132 GO:0042060 GO:0042127 GO:0042802 GO:0042803 GO:0043235 GO:0043524 GO:0043547 GO:0046854 GO:0046934 GO:0046982 GO:0048015 GO:0051048 GO:0051402 GO:0061098 GO:0070886 GO:0097192 GO:2000145
28	0.06	0.214	7.52	0.03	0.37	2f8lA	GO:0003677 GO:0006306 GO:0008170 GO:0046872 GO:0051536 GO:0051539

Consensus prediction of GO terms

Molecular Function	GO:0005515	GO:0015322	GO:0070061	GO:0005353
GO-Score	0.48	0.48	0.39	0.39
Biological Processes	GO:0015758	GO:0006857	GO:1990539	GO:0003044	GO:0071332
GO-Score	0.47	0.39	0.39	0.39	0.39
Cellular Component	GO:0042383	GO:0016324	GO:0005887
GO-Score	0.39	0.39	0.39

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.