I-TASSER results

Input Sequence in FASTA format

>protein (114 residues)
MNWIQVLLIASIIGLLFYLLRSRRSARSRAWVKVGYVLFVLAGIYAVLRPDDTTVVANWF
GVRRGTDLMLYALVMAFSFTTLSTYMRFKDLELRYARIARALALEGAQAPEQCR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MNWIQVLLIASIIGLLFYLLRSRRSARSRAWVKVGYVLFVLAGIYAVLRPDDTTVVANWFGVRRGTDLMLYALVMAFSFTTLSTYMRFKDLELRYARIARALALEGAQAPEQCR
Prediction	CCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCC
Conf.Score	957889999999999999998467765468999999999999999998665899999998887776899999999999999999999999999999999999998477776679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MNWIQVLLIASIIGLLFYLLRSRRSARSRAWVKVGYVLFVLAGIYAVLRPDDTTVVANWFGVRRGTDLMLYALVMAFSFTTLSTYMRFKDLELRYARIARALALEGAQAPEQCR
Prediction	543233333332333322212436534142233233133333223102314303300432113322113223323333333231233145134410500231015416547768
	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

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCC
MNWIQVLLIASIIGLLFYLLRSRRSARSRAWVKVGYVLFVLAGIYAVLRPDDTTVVANWFGVRRGTDLMLYALVMAFSFTTLSTYMRFKDLELRYARIARALALEGAQAPEQCR

5ezmA

0.14

0.13

0.94

1.00

wMUSTER

KQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVWVAVAFVVML---LGIAVARLL-LRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPASDIAPQIAQK---LTPEMP

4chvA1

0.08

0.93

1.15

wPPAS

GVTTLFGVVLFAVALAAYVIERDIQPEGSIPQAMWWAVVTLSTT---TIPQ--SFAGRVLAG---SGIGIFGLWAGILATGFYQEVRRGDFVRNWQLVAAVPLFQKLGPAVLVE

5a6eB

0.09

0.07

0.75

1.15

dPPAS2

LILICTLLCLVFTGTCGIQHLERAGEKLSLFKSFYFCIVTFSTVYGDVTPK--IWPSQLL-----VVIMICVALVVLPLQFEELVYLWMERQK---------------------

5a6eB

0.08

0.06

0.73

1.11

wPPAS

LILICTLLCLVFTGTCGIQHLERAGEKLSLFKSFYFCIVTFSTV---VTPK--IWPSQLL-----VVIMICVALVVLPLQFEELVYLWMERQK---------------------

5ezmA3

0.13

0.11

0.81

1.13

dPPAS2

KQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVWVAVAFVVML---LGIAVARLL-LRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS------------------

3vouB

0.12

0.11

0.89

1.03

wPPAS

EFQVLFVLTFLTLTSGTIFYSTVEGLR----DALYFSVVTLTTV---FSP--QTDFGKVFTI---IGIGLVFGFIHKLALPSILSNRKKETDAYRLEVMEKLEAIEKKLAEHSR

2mawA

0.15

0.14

0.96

1.07

dPPAS2

LNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPSTSDSSPSIA-----QYFASTMIIVGLSVVVTVIVLQYGEGIDRLCLMAFSVFTIICSAPNFVE

2mawA

0.18

0.17

0.94

1.01

wPPAS

LNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPSTSDSIAQYF-----STMIIVGLSVVVTVIVLQYHHH-GEGIDRLCLMAFSVFTII-SAPNFVE

4chvA1

0.06

0.96

1.03

dPPAS2

GVTTLFGVVLFAVALAAYVIERDIQPEGSIPQAMWWAVVTLSTTYGDTIPQ--SFAGRVLAGA--VMMSGIGIFGLWAGILATGFYQEVRRGDFVRNWQLVAAVPLFQKLGPAV

4h33A

0.06

0.04

0.74

0.96

wPPAS

GLNRFLMIFVLLVIIIPVPMVFIEPEINNYPDALWWAIVTATTV---IVP--VTPIGRILAS---IMMLFGIAFIGMITSTITNFFRCKK-PT---------------------

(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 5 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=-2.92

Estimated TM-score = 0.38±0.13

Estimated RMSD = 10.7±4.6Å

Download Model 2

C-score=-3.29

Download Model 3

C-score=-3.90

Download Model 4

C-score=-4.24

Download Model 5

C-score=-3.88

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	4chvA	0.691	2.81	0.113	0.930
2	5e1jA	0.663	3.05	0.085	0.930
3	5k47A2	0.654	3.02	0.122	0.860
4	4e40A	0.649	2.77	0.067	0.877
5	2yfaA	0.629	3.40	0.089	0.930
6	3syaA	0.628	3.23	0.093	0.903
7	5k7lA	0.626	3.26	0.058	0.903
8	4ut1A	0.613	3.54	0.067	0.868
9	4ltoA	0.612	3.25	0.107	0.868
10	4bgnA2	0.611	2.85	0.076	0.807

(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	0.10	5	2dyrI	PSC	Rep, Mult	64,68,71
2	0.08	4	5lsjF	III	Rep, Mult	67,68,71,75
3	0.08	4	4xdkB	408	Rep, Mult	7,10,38,41,43,77
4	0.04	2	3ifxA	TBA	Rep, Mult	44,45,74,77
5	0.02	1	3wmn2	BCL	Rep, Mult	98,102
6	0.02	1	3spgA	PIO	Rep, Mult	2,3,4,7,80,87
7	0.02	1	5klbA	CA	Rep, Mult	89,92
8	0.02	1	3ifxD	MTN	Rep, Mult	18,19,22,29,30
9	0.02	1	3b6aD	ZCT	Rep, Mult	104,105
10	0.02	1	4amiA	2CV	Rep, Mult	4,8
11	0.02	1	2v9jE	MG	Rep, Mult	4,64
12	0.02	1	3wmoP	BCL	Rep, Mult	102,103
13	0.02	1	3lw54	CLA	Rep, Mult	95,98
14	0.02	1	3ifxB	MTN	Rep, Mult	40,44,54
15	0.02	1	2fkwD	BCL	Rep, Mult	61,62
16	0.02	1	2efcA	GDP	Rep, Mult	58,67
17	0.02	1	1ybkC	BEQ	Rep, Mult	84,87,88,91,92

	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	1o9iA	0.536	3.56	0.028	0.781	1.11.1.6	8,22
2	0.060	3ffzA	0.528	3.94	0.045	0.781	3.4.24.69	NA
3	0.060	1mc0A	0.551	3.60	0.061	0.833	3.1.4.17	NA
4	0.060	3c46B	0.515	3.98	0.073	0.816	2.7.7.6	57
5	0.060	2nztA	0.531	3.78	0.050	0.772	2.7.1.1	NA
6	0.060	2gfiA	0.525	3.88	0.066	0.798	3.1.3.8	NA
7	0.060	2b5uA	0.537	2.77	0.031	0.675	3.1.-.-	NA
8	0.060	2j2fA	0.530	4.09	0.036	0.781	1.14.19.2,1.14.99.6	NA
9	0.060	3ilwA	0.574	3.86	0.081	0.851	5.99.1.3	NA
10	0.060	2inrA	0.540	3.85	0.097	0.798	5.99.1.-	NA
11	0.060	1bucA	0.527	4.12	0.082	0.816	1.3.99.2	NA
12	0.060	3hm8A	0.527	4.15	0.078	0.789	2.7.1.1	NA
13	0.060	1aroP	0.479	4.50	0.036	0.842	2.7.7.6	NA
14	0.060	1zvuA	0.598	3.72	0.071	0.860	5.99.1.-	NA
15	0.060	1mswD	0.422	4.05	0.119	0.675	2.7.7.6	NA
16	0.060	2rnpC	0.354	4.42	0.037	0.614	2.7.7.6	NA
17	0.060	1jkuA	0.535	3.52	0.028	0.772	1.11.1.6	NA
18	0.060	1mhsA	0.524	3.49	0.045	0.737	3.6.3.6	NA
19	0.060	1qhaA	0.530	4.06	0.068	0.789	2.7.1.1	NA

(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	0.23	0.574	2.71	0.06	0.76	2k1eA
1	0.13	0.691	2.81	0.11	0.93	4chvA	GO:0000166 GO:0005249 GO:0005267 GO:0005886 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0016020 GO:0016021 GO:0030552 GO:0071805
2	0.13	0.539	2.94	0.05	0.72	3vouA	GO:0005216 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0034220 GO:0055085
3	0.13	0.578	2.34	0.13	0.73	4h33A	GO:0005249 GO:0006813 GO:0008076 GO:0016020 GO:0016021 GO:0071805
4	0.12	0.568	2.99	0.10	0.78	4jtaQ	GO:0000149 GO:0001508 GO:0005216 GO:0005244 GO:0005249 GO:0005251 GO:0005267 GO:0005622 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006887 GO:0006904 GO:0007215 GO:0008076 GO:0010701 GO:0014059 GO:0015271 GO:0016020 GO:0016021 GO:0016328 GO:0019228 GO:0019233 GO:0019894 GO:0030027 GO:0030054 GO:0030424 GO:0030425 GO:0031258 GO:0031669 GO:0032590 GO:0032809 GO:0033605 GO:0034705 GO:0034765 GO:0042383 GO:0042593 GO:0042734 GO:0042995 GO:0043005 GO:0043025 GO:0043204 GO:0043679 GO:0044224 GO:0044325 GO:0045202 GO:0045211 GO:0045956 GO:0046676 GO:0046982 GO:0047485 GO:0051259 GO:0051260 GO:0055085 GO:0071333 GO:0071805 GO:0072661 GO:0090314 GO:0098900 GO:1900454 GO:2000671
5	0.12	0.567	3.14	0.09	0.78	3lnmD	GO:0005216 GO:0005244 GO:0005249 GO:0005251 GO:0005267 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0014059 GO:0015271 GO:0016020 GO:0016021 GO:0019228 GO:0019233 GO:0019894 GO:0030027 GO:0030054 GO:0030424 GO:0030425 GO:0031258 GO:0032809 GO:0034705 GO:0034765 GO:0042734 GO:0042995 GO:0043005 GO:0043204 GO:0043679 GO:0044224 GO:0045202 GO:0051259 GO:0051260 GO:0055085 GO:0071805
6	0.12	0.546	2.65	0.09	0.71	5a6eB	GO:0005249 GO:0005267 GO:0005886 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0015269 GO:0016020 GO:0016021 GO:0071805
7	0.10	0.562	3.14	0.11	0.79	3lutB	GO:0005216 GO:0005244 GO:0005249 GO:0005251 GO:0005267 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0014059 GO:0015271 GO:0016020 GO:0016021 GO:0019228 GO:0019233 GO:0019894 GO:0030027 GO:0030054 GO:0030424 GO:0030425 GO:0031258 GO:0032809 GO:0034705 GO:0034765 GO:0042734 GO:0042995 GO:0043005 GO:0043204 GO:0043679 GO:0044224 GO:0045202 GO:0051259 GO:0051260 GO:0055085 GO:0071805
8	0.10	0.553	3.59	0.09	0.83	1lnqA	GO:0005886 GO:0006810 GO:0006811 GO:0006813 GO:0008324 GO:0016020 GO:0016021 GO:0042802 GO:0046872 GO:0098655
9	0.08	0.547	4.03	0.08	0.85	2wllB	GO:0005242 GO:0006813 GO:0016020 GO:0016021 GO:0071805
10	0.08	0.604	2.72	0.07	0.80	4bgnA	GO:0005216 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0034220 GO:0055085
11	0.08	0.591	3.22	0.06	0.82	1f6gA	GO:0005249 GO:0005886 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0016020 GO:0016021 GO:0042802 GO:0071805
12	0.07	0.547	3.50	0.08	0.82	4gx2B	GO:0000166 GO:0006813 GO:0008324 GO:0016020 GO:0016021 GO:0046872 GO:0098655
13	0.07	0.577	3.03	0.10	0.78	2a79B	GO:0005216 GO:0005244 GO:0005249 GO:0005251 GO:0005267 GO:0005768 GO:0005783 GO:0005789 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0008076 GO:0014059 GO:0015271 GO:0016020 GO:0016021 GO:0019228 GO:0019233 GO:0019894 GO:0030027 GO:0030054 GO:0030424 GO:0030425 GO:0031258 GO:0032809 GO:0034705 GO:0034765 GO:0042734 GO:0042995 GO:0043005 GO:0043204 GO:0043679 GO:0044224 GO:0045202 GO:0051259 GO:0051260 GO:0055085 GO:0071805
14	0.07	0.528	3.91	0.06	0.83	2wlkA	GO:0005242 GO:0005244 GO:0006810 GO:0006811 GO:0006813 GO:0016020 GO:0016021 GO:0034765 GO:0071805
15	0.07	0.551	3.68	0.07	0.83	4gx0D	GO:0000166 GO:0006813 GO:0008324 GO:0016020 GO:0016021 GO:0046872 GO:0098655
16	0.07	0.545	3.80	0.14	0.85	5iouA	GO:0004872 GO:0004970 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0030054 GO:0034220 GO:0035235 GO:0045202 GO:0045211
17	0.07	0.517	4.03	0.15	0.82	5fxkA	GO:0004872 GO:0004970 GO:0004972 GO:0005102 GO:0005216 GO:0005234 GO:0005886 GO:0006810 GO:0006811 GO:0007611 GO:0010942 GO:0014069 GO:0014070 GO:0014075 GO:0016020 GO:0016021 GO:0016594 GO:0016595 GO:0017146 GO:0019899 GO:0022843 GO:0030054 GO:0032590 GO:0034220 GO:0034765 GO:0035235 GO:0035254 GO:0042165 GO:0043025 GO:0043083 GO:0043195 GO:0043197 GO:0044307 GO:0045202 GO:0045211 GO:0046982 GO:0046983 GO:0048511 GO:0051262 GO:0051592 GO:0060076 GO:0060992 GO:0071287 GO:2000463
18	0.07	0.480	4.30	0.13	0.80	4ev0D	GO:0000166 GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0010628 GO:0030552 GO:0042803 GO:0043565 GO:0044212 GO:0045893

Consensus prediction of GO terms

Molecular Function	GO:0005249
GO-Score	0.33
Biological Processes	GO:0071805
GO-Score	0.33
Cellular Component	GO:0008076
GO-Score	0.33

(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.

I-TASSER results for job id Rv3632

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

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