I-TASSER results

Input Sequence in FASTA format

>protein (110 residues)
MVVRSILLFVLAAVAEIGGAWLVWQGVREQRGWLWAGLGVIALGVYGFFATLQPDAHFGR
VLAAYGGVFVAGSLAWGMALDGFRPDRWDVIGALGCMAGVAVIMYAPRGH

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MVVRSILLFVLAAVAEIGGAWLVWQGVREQRGWLWAGLGVIALGVYGFFATLQPDAHFGRVLAAYGGVFVAGSLAWGMALDGFRPDRWDVIGALGCMAGVAVIMYAPRGH
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHCCCCC
Conf.Score	85569999999999999989999999986996577899999999999998747886555677777457899999999999798888788999999999999997535889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MVVRSILLFVLAAVAEIGGAWLVWQGVREQRGWLWAGLGVIALGVYGFFATLQPDAHFGRVLAAYGGVFVAGSLAWGMALDGFRPDRWDVIGALGCMAGVAVIMYAPRGH
Prediction	44331333133113213321211011124633211113123202310310121335402201123322111213321231363413321230122023102102112378
	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

CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHCCCCC
MVVRSILLFVLAAVAEIGGAWLVWQGVREQRGWLWAGLGVIALGVYGFFATLQPDAHFGRVLAAYGGVFVAGSLAWGMALDGFRPDRWDVIGALGCMAGVAVIMYAPRGH

5ezmA

0.15

1.00

1.07

MUSTER

SKLPGYIVPVIPALGILAGVALDRLSPRSKQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLG

4ryiA

0.07

1.00

0.98

dPPAS

MKKSSIIVFFLTYGLFYVSSVLRTWYDALEKPIGMIWAVLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKNLATVDCLLVAITTLLLIMFSSNLSK

4uc1A

0.13

0.12

0.94

1.04

wdPPAS

MNMDWALFLTFLAACGAPATTGALEWYDNNKPWW-WVFPLAWTSLYFLMSL---LEGSGQALAFY-AAQLAFNTLWTPVFFGMK--ALAVVMVMWLFVAATMWAFFQLDT

4uc1A

0.18

0.17

0.97

1.08

wMUSTER

MDWALFLTFLAACGAPATTGALL-EWYDNNKRWVFPLAWTSLYFLMSLAAMR-QLEGSGQALAFY-AAQLAFNTLWTPVFFGMKRMATALAVVMVMWLFVAATMWAQLDT

4uc1A

0.12

0.95

1.08

wPPAS

MNMDWALFLTFLAACGAPATTGALEWYDNNKPWW-WVFPLAWTSLYFLMSL--QLEGSGQALAFY-AAQLAFNTLWTPVFFGMK--ALAVVMVMWLFVAATMWAFFQLDT

4uc1A

0.12

0.99

2.08

dPPAS2

MNMDWALFLTFLAACGAPATTGALEWYDNLNRWVFPLAWTSLYFLMSLAAMRAQLEGSGQALAFY-AAQLAFNTLWTPVFFGMKRMALAVVMVMWLFVAATMWAFFQLDT

4uc1A

0.12

0.97

1.11

PPAS

MNMDWALFLTFLAACGAPATTGALEWYDNNKPWWNWVFPLAWTSLYFLMSL--QLEGSGQALAFY-AAQLAFNTLWTPVFFGMKRMALAVVMVMWLFVAATMWAFFQLDT

3b5dA

0.25

0.21

0.84

1.01

Env-PPAS

--------YGGAILAEVIGTTL----MKEGFTRLW--PSVGTIICYCWLLAQLAYIPTGIAYAIWSGVGIVLISLLSWGFFGQRLDLPAIIGMMLICAGVLIILLS----

5i20A

0.25

0.96

1.02

MUSTER

SSTGAVPPFLLTALTFTIGGAVGIAAGLARQPWPVWVHGIGGLFGYHFFYFSAPPAEAGLVAYLWPLLIVLFSAFLP----GERLRPAHVAGALMGLAGTVVLLGARAGG

2vpyC2

0.16

0.15

0.98

dPPAS

WNGLMAGLFPLTALVLALGLAALLK--SPWALFPLRVLAGASLLLALLYPLTLPPEARGHLLEEAGFWYGLFLLLGLGTFWQERLAPWAGLLAAAGLRALLVLAGQWQGL

(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=-0.80

Estimated TM-score = 0.61±0.14

Estimated RMSD = 5.8±3.6Å

Download Model 2

C-score=-1.62

Download Model 3

C-score=-3.92

Download Model 4

C-score=-1.41

Download Model 5

C-score=-1.74

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	3ay5A2	0.761	2.53	0.055	0.991
2	5cwpA	0.741	2.38	0.124	0.955
3	2jswA	0.735	2.47	0.076	0.955
4	5cwiA1	0.731	2.52	0.105	0.955
5	4ryiA	0.724	2.91	0.101	0.991
6	5cwoA	0.720	2.70	0.046	0.973
7	4xydA	0.716	3.16	0.111	0.982
8	4uc1A	0.716	2.73	0.140	0.964
9	2uuiA	0.712	2.66	0.121	0.973
10	4u5aA	0.700	2.76	0.074	0.982

(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	4wfdE	III	Rep, Mult	69,73,76,94,97,98,101
2	0.06	3	4brbA	78N	Rep, Mult	46,50,52,62
3	0.06	3	5bqjL	E21	Rep, Mult	13,16,19,20
4	0.06	3	4g28B	0W8	Rep, Mult	22,23
5	0.06	3	2eauA	PTY	Rep, Mult	15,17,43,47,51
6	0.04	2	2y03A	2CV	Rep, Mult	20,23,59,62
7	0.02	1	3v5uA	CA	Rep, Mult	78,81,82,83,89
8	0.02	1	3ar3A	PTY	Rep, Mult	70,74,77,78
9	0.02	1	3d5d2	MG	Rep, Mult	62,108
10	0.02	1	3tt3A	SOG	Rep, Mult	40,92
11	0.02	1	3fgoB	CZA	Rep, Mult	26,36,38,39,42,73,76,77
12	0.02	1	1rwtB	CLA	Rep, Mult	62,65
13	0.02	1	1kzuA	BCL	Rep, Mult	24,27,34
14	0.02	1	4d2eB	78M	Rep, Mult	39,40,42,70

	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	0.206	2pnoL	0.706	2.60	0.123	0.964	4.4.1.20	40,79
2	0.067	1i5nD	0.590	3.30	0.042	0.864	2.7.13.3	8,17
3	0.060	2bl2A	0.657	3.10	0.093	0.982	3.6.3.14	38,44,46,75
4	0.060	2ohyB	0.582	3.27	0.064	0.846	5.4.3.6	NA
5	0.060	2ebaA	0.632	3.29	0.092	0.882	1.3.99.7	NA
6	0.060	3b8eA	0.607	3.34	0.080	0.909	3.6.3.9	NA
7	0.060	1ukwA	0.586	3.19	0.053	0.800	1.3.99.3	NA
8	0.060	1dcnB	0.471	3.18	0.038	0.673	4.3.2.1	NA
9	0.060	1vdzA	0.620	3.41	0.060	0.891	3.6.3.14	8
10	0.060	1m56A	0.663	2.94	0.110	0.964	1.9.3.1	NA
11	0.060	3fedA	0.614	3.40	0.066	0.955	3.4.17.21	NA
12	0.060	2z1qB	0.626	2.55	0.058	0.800	1.3.99.3	18
13	0.060	3gqbA	0.602	3.57	0.040	0.909	3.6.3.14	NA
14	0.060	3h7fB	0.579	3.29	0.106	0.855	2.1.2.1	NA
15	0.060	1k7wD	0.492	3.64	0.037	0.773	4.3.2.1	NA
16	0.060	1fftA	0.639	3.59	0.118	1.000	1.10.3.-	NA
17	0.060	2h8aA	0.627	2.93	0.070	0.909	2.5.1.18	43,101
18	0.060	2o6yA	0.588	3.78	0.093	0.891	4.3.1.-	NA
19	0.060	1fbvA	0.613	3.36	0.057	0.909	6.3.2.19	11
20	0.060	1i0aA	0.575	3.15	0.064	0.764	4.3.2.1	NA
21	0.060	3dwwA	0.606	2.91	0.062	0.882	5.3.99.3	70,77

(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	0.21	0.709	3.01	0.04	0.97	3ay5A	GO:0005634 GO:0005654 GO:0005737 GO:0007049 GO:0051726
1	0.19	0.652	3.10	0.06	0.95	1r0dA	GO:0003779 GO:0005543 GO:0005737 GO:0005856 GO:0005905 GO:0006897 GO:0006898 GO:0006915 GO:0012505 GO:0016020 GO:0030136 GO:0030276 GO:0030665 GO:0031410 GO:0035091 GO:0043231 GO:0048471 GO:0072583
2	0.15	0.716	2.73	0.14	0.96	5duoA	GO:0005886 GO:0006810 GO:0008289 GO:0016020 GO:0016021 GO:0033013 GO:0046906
3	0.14	0.622	3.47	0.06	0.96	3o0rB	GO:0004129 GO:0005506 GO:0005886 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0019333 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
4	0.13	0.735	2.47	0.08	0.95	2jswA	GO:0001726 GO:0003779 GO:0005178 GO:0005200 GO:0005737 GO:0005815 GO:0005856 GO:0005886 GO:0005925 GO:0007016 GO:0007044 GO:0007155 GO:0009986 GO:0016020 GO:0017166 GO:0030054 GO:0030274 GO:0030866 GO:0032403 GO:0032587 GO:0042995 GO:0051015 GO:0070062 GO:0070527
5	0.11	0.720	3.01	0.09	1.00	4rymA	GO:0005886 GO:0006810 GO:0016020 GO:0016021 GO:0033013 GO:0046906
6	0.10	0.652	3.05	0.05	0.97	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
7	0.08	0.622	3.42	0.11	0.96	2mgyA	GO:0005497 GO:0005737 GO:0005739 GO:0005741 GO:0006694 GO:0006810 GO:0006811 GO:0006821 GO:0006869 GO:0007268 GO:0007568 GO:0008347 GO:0008503 GO:0010042 GO:0010266 GO:0010823 GO:0010940 GO:0014012 GO:0016020 GO:0016021 GO:0030325 GO:0031397 GO:0031965 GO:0031966 GO:0032570 GO:0032720 GO:0033574 GO:0042493 GO:0043065 GO:0043231 GO:0044325 GO:0045019 GO:0048265 GO:0048266 GO:0048678 GO:0050810 GO:0051901 GO:0051928 GO:0060242 GO:0060252 GO:0060253 GO:0070062 GO:0071222 GO:0071294 GO:0071476 GO:0072655 GO:0072656 GO:0098794 GO:0099565 GO:1903147 GO:1903579 GO:2000379
8	0.07	0.716	3.16	0.11	0.98	4xydA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0020037 GO:0055114 GO:0070469 GO:1902600
9	0.07	0.559	3.05	0.06	0.76	2yevA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
10	0.07	0.585	3.01	0.04	0.80	5ic0A	GO:0001726 GO:0003779 GO:0005178 GO:0005200 GO:0005737 GO:0005815 GO:0005856 GO:0005886 GO:0005925 GO:0007016 GO:0007044 GO:0007155 GO:0009986 GO:0016020 GO:0017166 GO:0030054 GO:0030274 GO:0030866 GO:0032403 GO:0032587 GO:0042995 GO:0051015 GO:0070062 GO:0070527
11	0.07	0.674	2.89	0.05	0.96	3ayfA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0020037 GO:0046872 GO:0055114 GO:1902600
12	0.07	0.435	4.71	0.02	0.75	4aq4A	GO:0001407 GO:0005215 GO:0006810 GO:0015794 GO:0030288 GO:0042597
13	0.07	0.454	3.49	0.04	0.66	4iwbA	GO:0044780
14	0.06	0.401	4.38	0.03	0.71	2gp4B	GO:0003824 GO:0004456 GO:0005829 GO:0008152 GO:0009082 GO:0009255 GO:0016829
15	0.06	0.419	4.68	0.02	0.69	2p5oB	GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
16	0.06	0.363	2.47	0.08	0.45	2w2uA	GO:0005524
17	0.06	0.375	4.42	0.07	0.58	5ekqD	GO:0009279 GO:0016020 GO:0043165 GO:0051205 GO:1990063
18	0.06	0.281	4.72	0.07	0.49	1oscF	GO:0005507 GO:0008104 GO:0010038 GO:0016020 GO:0019899 GO:0051260

Consensus prediction of GO terms

Molecular Function	GO:0008092	GO:0005543
GO-Score	0.60	0.39
Biological Processes	GO:0050794	GO:0007049	GO:0016192	GO:0012501	GO:1901564	GO:0006725	GO:0046483	GO:1901360
GO-Score	0.42	0.42	0.39	0.39	0.31	0.31	0.31	0.31
Cellular Component	GO:0043232	GO:0031224	GO:0031981	GO:0098589	GO:0012505	GO:0030662	GO:0005886
GO-Score	0.60	0.44	0.42	0.39	0.39	0.39	0.37

(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 Rv2639c

[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]