I-TASSER results

Input Sequence in FASTA format

>protein (165 residues)
MNSGTLAGSLIFAAVLVMLIAVLARLMMRGWRRRSERQAELLGDLPDVPEHVSSATVTTR
GLYVGATLSPAWNERVTVGDLGYRSKAVLTRYPSGIMVERARAQPIWIPTESIAAIRMER
GVAGKVVAGIGILAIRWRLPSGTEIDVGFRADNRDEYQEWLEEPV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MNSGTLAGSLIFAAVLVMLIAVLARLMMRGWRRRSERQAELLGDLPDVPEHVSSATVTTRGLYVGATLSPAWNERVTVGDLGYRSKAVLTRYPSGIMVERARAQPIWIPTESIAAIRMERGVAGKVVAGIGILAIRWRLPSGTEIDVGFRADNRDEYQEWLEEPV
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCEEEEEEEEEEEEHCCCCCEEEEHCCCCCCCCEEEEEHCCEEEEEHCCCCCCEHCHHHHHHHHHCCCCCCEEHCCCCEEEEEEEHCCCEEEEEHCCCCCHHHHHHHHHHCC
Conf.Score	985788899999999999999999999999999999987567889999987887668899899988758996446876587765557999989958999589998555588888876566655645569968999999689868986567889788899998769
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MNSGTLAGSLIFAAVLVMLIAVLARLMMRGWRRRSERQAELLGDLPDVPEHVSSATVTTRGLYVGATLSPAWNERVTVGDLGYRSKAVLTRYPSGIMVERARAQPIWIPTESIAAIRMERGVAGKVVAGIGILAIRWRLPSGTEIDVGFRADNRDEYQEWLEEPV
Prediction	854431032213322233332333321231034144435743573452266345342414021101043641331010231233250302225400302164254120226303413444220231146500000103157433011212353574245116537
	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

                   |                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCEEEEEEEEEEEEHCCCCCEEEEHCCCCCCCCEEEEEHCCEEEEEHCCCCCCEHCHHHHHHHHHCCCCCCEEHCCCCEEEEEEEHCCCEEEEEHCCCCCHHHHHHHHHHCC
MNSGTLAGSLIFAAVLVMLIAVLARLMMRGWRRRSERQAELLGDLPDVPEHVSSATVTTRGLYVGATLSPAWNERVTVGDLGYRSKAVLTRYPSGIMVERARAQPIWIPTESIAAIRMERGVAGKVVAGIGILAIRWRLPSGTEIDVGFRADNRDEYQEWLEEPV

2lohA

0.17

0.03

0.18

1.15

dPPAS2

SNKGAIIGLMVGGVVIATVIVITLVMLKKK---------------------------------------------------------------------------------------------------------------------------------------

1spfA

0.19

0.04

0.19

1.09

dPPAS2

CCPVNLKRLLVVVVVVVLVVVVIVGALLMGL--------------------------------------------------------------------------------------------------------------------------------------

3fmwC

0.15

0.14

0.93

0.67

MUSTER

LLNTRAQLALMRPDHTTPLRGFVEELLGDEVNRYFTGMITGTDVRYATFAPASARPHPWPGRFAG--------GLVLSRPSGEPV-PVAELLRSALLLDLAGRADLREATRPWSDRVSVVAGEATVEPPAQALLVR---PDGYVAWAGSPAATADELRASLARWF

5djoA

0.13

0.10

0.81

0.85

dPPAS

MKAPELKEKLEESEKLIKELTVTWEEKLRKTEAIAQERQRQLESMGISLETS------------GIKVGDDKCYLVNLNADPALNELLVYYLKDHTRVGADTSQDIQLFGIGI-----QPEHCEIDIAADGDITLTPKENARSCVN---------------GTLV

2qc5A2

0.18

0.08

0.44

0.66

wdPPAS

--------------------------------------------LSIPDSGPYGITSSEDGVWFTQHKAN----KISS----LDQSGRIKEFEVCLIVSSLGD--IWF---------TENG-ANKIG-KKG--FTEYPLP-------------------------

2we9A

0.22

0.20

0.89

0.65

wMUSTER

LGTTTVLGATLDVARQAGFLILTL-----G-GAASAVRAAALDGTDVV-EDVERAASLRVAL-----VHPRATGIVLLGDQPQVAPATLRR-ATEIVCRYADGVPFWFSRTVFGELARLHGDKGKLVHSGRHPVRELAVDGCVPLD----VDTWDDYRRLLESV-

2r0gA2

0.18

0.11

0.62

0.60

wPPAS

----------------------------------TYRSSIVCGE-PETEVATGG--------WRPSARPG---ARA----LT-PTTSTLDLFGRGFVLLSFGTTD---GVEAVTRAFADRHVPLETVTERAHVLVR---P-----D-GHRGDHPAELGGLVDKVR

2l9uA

0.15

0.04

0.24

1.03

dPPAS2

MGR-THLTMALTVIAGLVVIFMMLGGTFLYWRGRRHHHHHH----------------------------------------------------------------------------------------------------------------------------

5djoA

0.12

0.10

0.85

0.74

PPAS

MKAPELKEKLEESEKLIKELTVTWEEKLRKTEAIAQERQRQLESMGISLETS------------GIKVGDDKCYLVNLNADPALNELLVYYLKDHTRVGADTSQDIQLFGIGI-----QPEHCEIDIAADGDITLTPKENARSCVN-GTLVCSTTQ-------RI

2vv5A1

0.15

0.13

0.87

0.80

Env-PPAS

LSY----AVNIVAALAIIIVGLIIARMISNAVNRLMISRKIDATVADFLSALVRYGIIAFTLIAALGRVGQTASVIAVLGVGLALQGSLSNLAAGVLLFRPFRAGEYV---------DLGGVAGTVLS-VQIFSTTMRTADGKIIVIP--------NGKIIAGNI

(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=-3.16

Estimated TM-score = 0.36±0.12

Estimated RMSD = 12.3±4.4Å

Download Model 2

C-score=-5.00

Download Model 3

C-score=-4.17

Download Model 4

C-score=-5.00

Download Model 5

C-score=-5.00

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	5djoA	0.667	3.21	0.107	0.842
2	4egxA	0.542	4.29	0.089	0.861
3	4f4cA	0.461	4.00	0.026	0.661
4	4pl0A	0.457	5.21	0.057	0.739
5	4pe5B	0.457	4.96	0.066	0.788
6	4neiA	0.456	5.33	0.052	0.818
7	1xfuA	0.453	4.52	0.090	0.727
8	1ztmC	0.451	4.73	0.049	0.661
9	5jmdA	0.450	5.36	0.084	0.812
10	3h09B	0.449	4.70	0.033	0.727

(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	0.04	2	1mz9B	VDY	Rep, Mult	16,19,23
2	0.04	2	3hd7A	GGG	Rep, Mult	31,34
3	0.04	2	1ybkC	BEQ	Rep, Mult	21,24,25,28,29
4	0.04	2	5kc1J	III	Rep, Mult	2,5,6,9,16,17
5	0.04	2	4zm5B	MG	Rep, Mult	38,41
6	0.02	1	2h8pC	GOA	Rep, Mult	61,63
7	0.02	1	1llrD	UUU	Rep, Mult	82,84
8	0.02	1	3jzmF	MG	Rep, Mult	94,95
9	0.02	1	2hgu3	III	Rep, Mult	74,75,76,77,78,79,83
10	0.02	1	2fmm9	III	Rep, Mult	68,69,70,71,73,74,75,76,77,79,81
11	0.02	1	3ao1A	BZX	Rep, Mult	95,100,107,109
12	0.02	1	1z2lA	1AL	Rep, Mult	84,150
13	0.02	1	1i9dA	SO3	Rep, Mult	84,100
14	0.02	1	2q6qA	CO	Rep, Mult	32,36
15	0.02	1	2ja50	III	Rep, Mult	117,122,125,127,128
16	0.02	1	2wm2A	CL	Rep, Mult	12,16,19,64
17	0.02	1	1l0l7	III	Rep, Mult	50,52,55,56,57,58,59,60,61,62,63,91,92,93,94,95
18	0.02	1	3i8hK	MG	Rep, Mult	117,137
19	0.02	1	2ymkA	ZN	Rep, Mult	40,44
20	0.02	1	3mi1B	FE	Rep, Mult	59,61

	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	1xnjB	0.404	5.88	0.042	0.794	2.7.1.25,2.7.7.4	145
2	0.060	3h09B	0.449	4.70	0.033	0.727	3.4.21.72	107
3	0.060	1mc0A	0.413	4.68	0.025	0.618	3.1.4.17	73,89,149,161
4	0.060	1x6vA	0.326	5.52	0.055	0.600	2.7.1.25,2.7.7.4	91
5	0.060	2o14A	0.403	5.53	0.076	0.746	3.1.-.-	161
6	0.060	3iydC	0.408	5.40	0.073	0.751	2.7.7.6	88,95,110
7	0.060	1ynnJ	0.286	6.07	0.043	0.570	2.7.7.6	NA
8	0.060	1fziA	0.361	5.85	0.038	0.685	1.14.13.25	NA
9	0.060	2pmzQ	0.344	5.57	0.036	0.654	2.7.7.6	117
10	0.060	1j4lA	0.366	3.30	0.069	0.497	2.7.11.1	77,106
11	0.060	1xjqB	0.378	5.82	0.047	0.739	2.7.1.25,2.7.7.4	91
12	0.060	3eqoA	0.376	5.70	0.043	0.721	3.2.1.58	107
13	0.060	1f1sA	0.364	5.75	0.019	0.697	4.2.2.1	NA
14	0.060	1n8pC	0.408	5.05	0.037	0.691	4.4.1.1	131
15	0.060	3g61A	0.422	4.95	0.054	0.648	3.6.3.44	NA
16	0.060	3eqlD	0.383	5.59	0.069	0.733	2.7.7.6	NA
17	0.060	2qjfB	0.334	5.63	0.048	0.618	2.7.7.4	NA
18	0.060	1n8pA	0.409	5.03	0.037	0.691	4.4.1.1	NA
19	0.060	1qgnA	0.405	4.95	0.059	0.697	2.5.1.48	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	0.07	0.542	4.29	0.09	0.86	4egxA	GO:0000166 GO:0003774 GO:0003777 GO:0005524 GO:0005737 GO:0005856 GO:0005871 GO:0005874 GO:0007018 GO:0008017 GO:0008089 GO:0016887 GO:1904115
1	0.07	0.514	4.32	0.09	0.81	5djoB	GO:0000139 GO:0000166 GO:0000910 GO:0003777 GO:0005524 GO:0005737 GO:0005768 GO:0005794 GO:0005813 GO:0005815 GO:0005856 GO:0005871 GO:0005874 GO:0006810 GO:0006886 GO:0007018 GO:0007049 GO:0008017 GO:0008333 GO:0010008 GO:0015031 GO:0016020 GO:0016887 GO:0030496 GO:0032438 GO:0032588 GO:0035459 GO:0043001 GO:0051301 GO:0072383
2	0.07	0.472	4.76	0.04	0.75	4a82A	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042626 GO:0055085
3	0.07	0.412	4.92	0.05	0.65	4mrrA	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0016887 GO:0042626 GO:0046689 GO:0055085
4	0.07	0.461	4.00	0.03	0.66	4f4cA	GO:0000166 GO:0005524 GO:0006810 GO:0006855 GO:0008559 GO:0010038 GO:0015562 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016887 GO:0042626 GO:0042908 GO:0045087 GO:0050829 GO:0055085 GO:0093002
5	0.07	0.414	4.94	0.07	0.67	4m1mA	GO:0000086 GO:0000166 GO:0002481 GO:0002485 GO:0002489 GO:0002591 GO:0005524 GO:0005886 GO:0006810 GO:0006855 GO:0008559 GO:0009986 GO:0015893 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0042623 GO:0042626 GO:0042908 GO:0046581 GO:0055085 GO:0070062 GO:0072089
6	0.06	0.370	5.35	0.05	0.58	3b5wA	GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0008144 GO:0008289 GO:0015437 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085 GO:1901264
7	0.06	0.318	5.86	0.05	0.62	4ry2A	GO:0005524 GO:0006508 GO:0006810 GO:0008233 GO:0008234 GO:0016020 GO:0016021 GO:0016887 GO:0022885 GO:0042626 GO:0043213 GO:0055085
8	0.06	0.437	4.43	0.08	0.64	3auyA	GO:0000166 GO:0005524 GO:0006281 GO:0006302 GO:0006974 GO:0008270 GO:0016787 GO:0016887 GO:0046872
9	0.06	0.408	5.28	0.05	0.70	3b5xA	GO:0000166 GO:0005319 GO:0005524 GO:0005886 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0034040 GO:0042626 GO:0043190 GO:0055085
10	0.06	0.416	4.48	0.03	0.58	3zgxB	GO:0000166 GO:0003677 GO:0005524 GO:0005694 GO:0005737 GO:0006260 GO:0007059 GO:0007062 GO:0030261 GO:0042802 GO:0051276
11	0.06	0.462	5.24	0.06	0.75	4pl0B	GO:0000166 GO:0005524 GO:0005886 GO:0006810 GO:0015031 GO:0016020 GO:0016021 GO:0016887 GO:0030153 GO:0042626 GO:0043213 GO:0055085
12	0.06	0.338	5.27	0.03	0.59	4hvtA	GO:0004252 GO:0006508 GO:0008236 GO:0016787 GO:0070008
13	0.06	0.401	3.48	0.11	0.54	2eh0A	GO:0000166 GO:0003777 GO:0005524 GO:0005737 GO:0005739 GO:0005856 GO:0005871 GO:0005874 GO:0005875 GO:0006915 GO:0007018 GO:0007270 GO:0007274 GO:0008017 GO:0008089 GO:0016023 GO:0016887 GO:0019894 GO:0030659 GO:0030705 GO:0031410 GO:0043005 GO:0047497 GO:1904115
14	0.06	0.395	4.13	0.07	0.58	2jqjA	GO:0000077 GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0005634 GO:0006468 GO:0006974 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0018107 GO:0048478
15	0.06	0.358	5.14	0.11	0.64	3nhaA	GO:0000139 GO:0000166 GO:0005524 GO:0005739 GO:0005740 GO:0005741 GO:0005743 GO:0005768 GO:0005783 GO:0005789 GO:0005794 GO:0005886 GO:0006779 GO:0006810 GO:0006879 GO:0007420 GO:0010008 GO:0015232 GO:0015439 GO:0015562 GO:0015886 GO:0016020 GO:0016021 GO:0016887 GO:0020037 GO:0031307 GO:0042626 GO:0043190 GO:0043588 GO:0055085 GO:0070062
16	0.06	0.379	3.51	0.08	0.52	1wlnA	GO:0005654 GO:0005737 GO:0005886 GO:0005911 GO:0005912 GO:0005913 GO:0007155 GO:0007165 GO:0017016 GO:0021537 GO:0021987 GO:0030054 GO:0034334 GO:0043547 GO:0045177 GO:0048854 GO:0048872 GO:0050839 GO:0060019 GO:0060563 GO:0070445 GO:0090557
17	0.06	0.394	4.63	0.04	0.58	4ux3A	GO:0000166 GO:0003682 GO:0005524 GO:0005634 GO:0005694 GO:0006281 GO:0007049 GO:0007064 GO:0007067 GO:0007130 GO:0007131 GO:0008280 GO:0016887 GO:0030437 GO:0034990 GO:0042802 GO:0051177 GO:0051276 GO:0051301 GO:1990414
18	0.06	0.379	5.04	0.09	0.56	4ayxA	GO:0000166 GO:0005215 GO:0005524 GO:0005739 GO:0005743 GO:0006810 GO:0016020 GO:0016021 GO:0016887 GO:0032592 GO:0042626 GO:0042803 GO:0055085

Consensus prediction of GO terms

Molecular Function	GO:0035639	GO:0032550	GO:0032559	GO:0015405	GO:0043492	GO:0016820
GO-Score	0.58	0.58	0.58	0.37	0.37	0.37
Biological Processes	GO:0044763	GO:0044765
GO-Score	0.37	0.37
Cellular Component	GO:0016021	GO:0005871	GO:0005874	GO:0010008	GO:1904115	GO:0030496	GO:0005813	GO:0032588	GO:0016324
GO-Score	0.18	0.13	0.13	0.07	0.07	0.07	0.07	0.07	0.07

(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 Rv1382

[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]