I-TASSER results

Input Sequence in FASTA format

>protein (120 residues)
MTAPETPAAQHAEPAIAVERIRTALLGYRIMAWTTGLWLIALCYEIVVRYVVKVDNPPTW
IGVVHGWVYFTYLLLTLNLAVKVRWPLGKTAGVLLAGTIPLLGIVVEHFQTKEIKARFGL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTAPETPAAQHAEPAIAVERIRTALLGYRIMAWTTGLWLIALCYEIVVRYVVKVDNPPTWIGVVHGWVYFTYLLLTLNLAVKVRWPLGKTAGVLLAGTIPLLGIVVEHFQTKEIKARFGL
Prediction	CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHCC
Conf.Score	999999888888888878899889999999999999999999999999887588864556788999999999999999999989988899999999856655567888999999999889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTAPETPAAQHAEPAIAVERIRTALLGYRIMAWTTGLWLIALCYEIVVRYVVKVDNPPTWIGVVHGWVYFTYLLLTLNLAVKVRWPLGKTAGVLLAGTIPLLGIVVEHFQTKEIKARFGL
Prediction	856475467555555442640440033022203333333331332032223243643233313323321221231012013436143322121330233133203003313451475278
	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

                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHCC
MTAPETPAAQHAEPAIAVERIRTALLGYRIMAWTTGLWLIALCYEIVVRYVVKVDNPPTWIGVVHGWVYFTYLLLTLNLAVKVRWPLGKTAGVLLAGTIPLLGIVVEHFQTKEIKARFGL

5kk2E

0.09

0.98

1.29

dPPAS2

TCCNFKKQIDHEDADYEADTAEYFLRAVRASSIFPILSVILLFMGGLCIAASERHNIILSAGIFFVSAGLSNIIGIIVYISANAWSALSFIIAEMVGV--LAVHMFIDRHKQLRATARAT

2lzlA

0.09

0.03

0.36

1.25

dPPAS2

LPAEEELVEADEAGSVYAGILSYGVGFFLFILVVAAVTLCRLR-----------------------------------------------------------------------------

3wajA

0.14

0.99

0.84

MUSTER

LAYNRWKGHDLTARQMAYPVIAGITIGLYVLSWGAGFIIAPIILAFMFFAFV-VNADRKNLSLVAVVTFAVSALIYLPFAFNYPGSPFQLLVLLGSAVIAAAFYQIEKWNDVGFFERVGL

5ezmA3

0.08

0.07

0.79

0.87

dPPAS

-----------------------SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYA--MGMYLGFTVALLGHETVGR

5kk2E

0.10

0.96

0.89

wdPPAS

CNFK---QIDHEDADYEADTAEYFLRAVRASSIFPILSVILLFMGGLCIAASERHNIILSAGIFFVSAGLSNIIGIIVYISANAWSALSFIIAEMVGVL-AVHMFIDRHKQLRATARAT-

3wajA

0.14

0.99

0.90

wMUSTER

LAYNRWKGHDLTARQMAYPVIAGITIGLYVLSWGAGFIIAPIILAFMFFAFV-VNADRKNLSLVAVVTFAVSALIYLPFAFNYPGSPFQLLVLLGSAVIAAAFYQIEKWNDVGFFERVGL

4x5mA

0.04

0.03

0.64

0.80

wPPAS

-------------------------DTILLTGLFAAFFTTFAFAPQSIKTIR-ISVVMYIMFLTGVISWIAYGIMR-------DFAIANIVTLFLAAPVLVITLINRRKK----------

4bwzA2

0.16

0.14

0.89

1.21

dPPAS2

NGVAETGQELSALASPVVLVAGTVVTVIAILGKVLGGFLGALTQG---------VRSALTVGCGRGEVGLIVAALGLKAGEEE---YAIVLFMVVFTTL-FAPFALKPLIAWTERERAAK

5ezmA3

0.09

0.07

0.78

0.90

PPAS

-----------------------SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPNSFYRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVY---MGMYLGFTVALLGHETVGR

2kogA

0.14

0.12

0.92

0.82

Env-PPAS

MSATAATVPAPAGEGGPPAPPPNLTSNRRLQQTQAQVDEVVDIMRVNVDKVLERDQKLSELDDRADALASQFETSAAKLKRKYWWNLKMMIILGVICAIILIIIIVYFST----------

(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=-1.05

Estimated TM-score = 0.58±0.14

Estimated RMSD = 6.5±3.9Å

Download Model 2

C-score=-3.59

Download Model 3

C-score=-4.48

Download Model 4

C-score=-4.86

Download Model 5

C-score=-4.40

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	3wajA1	0.873	1.69	0.134	0.992
2	3wb8A	0.689	3.01	0.055	0.883
3	4j5mA1	0.689	2.60	0.057	0.850
4	2fji1	0.671	3.48	0.050	0.983
5	4y21A	0.663	3.43	0.068	0.983
6	2ncjA	0.663	3.12	0.063	0.925
7	4l8tA	0.659	3.20	0.061	0.925
8	3mmiA	0.658	3.30	0.053	0.942
9	4c0dA2	0.647	2.98	0.078	0.858
10	2xheB	0.647	2.81	0.057	0.825

(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	5	3abwD	22B	Rep, Mult	65,96,100,104
2	0.07	5	3bk9D	TRP	Rep, Mult	30,34,72,77,81,84,85
3	0.05	4	3l1nA	PLM	Rep, Mult	40,47,64,65,72,76,90,97
4	0.04	3	1r6nA	ALQ	Rep, Mult	73,74,90
5	0.03	2	3a7kD	22B	Rep, Mult	61,65,96,100,104,107
6	0.03	2	2nw8B	HEM	Rep, Mult	35,36,37,43,68,72,76,79,80,89,92,93
7	0.03	2	1ivhC	FAD	Rep, Mult	37,39,40,68,69,72
8	0.03	2	2axtM	MGE	Rep, Mult	99,100,101
9	0.03	2	2jstB	HLT	Rep, Mult	65,68,96
10	0.03	2	2nw8A	TRP	Rep, Mult	27,31,69,73,80
11	0.01	1	3pyrI	MG	Rep, Mult	39,42
12	0.01	1	1ivhB	FAD	Rep, Mult	32,35,38,39
13	0.01	1	2nofA	NUC	Rep, Mult	22,27,28,29
14	0.01	1	3s7fA	BU3	Rep, Mult	85,119
15	0.01	1	2wbiB	FAD	Rep, Mult	44,92,93,96,97
16	0.01	1	2h7v1	III	Rep, Mult	66,67,70,73,74,91,94,98,101,102,104,105
17	0.01	1	2h88C	UNL	Rep, Mult	104,107
18	0.01	1	3s7bA	BU3	Rep, Mult	85,115,119

	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	2jifA	0.527	3.90	0.120	0.867	1.3.99.-	62
2	0.060	3c5wA	0.469	3.26	0.076	0.700	3.1.3.16	NA
3	0.060	3d9dA	0.512	4.09	0.035	0.808	1.7.3.1	NA
4	0.060	2j2fA	0.550	3.98	0.063	0.875	1.14.19.2,1.14.99.6	NA
5	0.060	1z1lA	0.467	4.09	0.034	0.675	3.1.4.17	71
6	0.060	2zoxA	0.542	4.13	0.048	0.858	3.2.1.21	63
7	0.060	1e6zB	0.527	3.86	0.031	0.792	3.2.1.14	NA
8	0.060	2pfdB	0.552	3.99	0.035	0.850	2.1.2.5,4.3.1.4	35,73
9	0.060	2ix6E	0.546	4.03	0.100	0.908	1.3.3.6	103
10	0.060	3im1A	0.536	3.17	0.064	0.742	3.6.4.13	NA
11	0.060	3mddA	0.543	3.95	0.082	0.883	1.3.99.3	NA
12	0.060	2pulA	0.558	3.46	0.060	0.833	2.7.1.100	NA
13	0.060	2ix6A	0.546	4.10	0.099	0.917	1.3.3.6	NA
14	0.060	1mc0A	0.358	4.69	0.053	0.600	3.1.4.17	64
15	0.060	1udyA	0.541	3.96	0.082	0.883	1.3.99.3	NA
16	0.060	1wcrA	0.525	2.60	0.044	0.700	2.7.1.69	NA
17	0.060	3gnrA	0.503	4.17	0.056	0.833	3.2.1.21	NA
18	0.060	1ayxA	0.522	4.20	0.019	0.808	3.2.1.3	NA
19	0.060	2gtqA	0.588	3.80	0.082	0.917	3.4.11.2	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	0.578	3.62	0.10	0.86	2f6hX	GO:0000001 GO:0000011 GO:0000131 GO:0000132 GO:0000146 GO:0000166 GO:0000329 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005934 GO:0005935 GO:0006810 GO:0007049 GO:0007107 GO:0007118 GO:0009826 GO:0015031 GO:0016192 GO:0016459 GO:0030050 GO:0030133 GO:0031941 GO:0031982 GO:0032432 GO:0043332 GO:0045033 GO:0048313 GO:0051015 GO:0051301 GO:0071563
1	0.21	0.867	1.72	0.13	0.99	3wakA	GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872
2	0.20	0.873	1.69	0.13	0.99	3wajA	GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872
3	0.14	0.659	3.20	0.06	0.93	4l8tA	GO:0000166 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0016459 GO:0070062
4	0.09	0.671	3.32	0.05	0.93	4lx0B	GO:0000146 GO:0000166 GO:0003091 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0006810 GO:0015031 GO:0016192 GO:0016459 GO:0017137 GO:0030659 GO:0032439 GO:0043234 GO:0045179 GO:0055037 GO:0070062
5	0.07	0.505	3.51	0.03	0.72	4ebaA	GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0005849 GO:0006378 GO:0006379 GO:0006396 GO:0006397 GO:0046982 GO:0072423
6	0.07	0.583	3.40	0.07	0.90	4lliA	GO:0000146 GO:0000166 GO:0001726 GO:0001750 GO:0003774 GO:0003779 GO:0005509 GO:0005516 GO:0005524 GO:0005737 GO:0005764 GO:0005769 GO:0005770 GO:0005777 GO:0005783 GO:0005794 GO:0005829 GO:0005882 GO:0005884 GO:0006582 GO:0006810 GO:0006887 GO:0006892 GO:0007268 GO:0007601 GO:0015031 GO:0016020 GO:0016192 GO:0016459 GO:0017137 GO:0030048 GO:0030050 GO:0030073 GO:0030141 GO:0030318 GO:0030426 GO:0031585 GO:0031982 GO:0031987 GO:0032252 GO:0032400 GO:0032402 GO:0032433 GO:0032593 GO:0032869 GO:0035371 GO:0042438 GO:0042470 GO:0042476 GO:0042552 GO:0042641 GO:0042759 GO:0043005 GO:0043025 GO:0043473 GO:0044822 GO:0048066 GO:0050808 GO:0051643 GO:0055037 GO:0070062 GO:0072659 GO:1903358
7	0.07	0.691	3.50	0.06	0.98	4ll8A	GO:0000146 GO:0000166 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005933 GO:0005934 GO:0006810 GO:0007533 GO:0008298 GO:0016459 GO:0031941 GO:0048309 GO:0051015 GO:0051028
8	0.07	0.454	4.57	0.11	0.75	2zatA	GO:0000253 GO:0001758 GO:0004090 GO:0005739 GO:0005777 GO:0016491 GO:0042574 GO:0055114
9	0.07	0.688	2.75	0.06	0.86	4lwzD	GO:0000146 GO:0000166 GO:0003091 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0006810 GO:0015031 GO:0016192 GO:0016459 GO:0017137 GO:0030659 GO:0032439 GO:0043234 GO:0045179 GO:0055037 GO:0070062
10	0.07	0.487	4.14	0.05	0.79	1yvpB	GO:0003723 GO:0005737 GO:0030030 GO:0030529 GO:0034336 GO:0046872
11	0.06	0.453	4.37	0.06	0.78	1lshA	GO:0005319 GO:0006869 GO:0045735
12	0.06	0.441	4.39	0.06	0.78	2amxA	GO:0009168 GO:0019239
13	0.06	0.383	4.34	0.03	0.62	2anuA	GO:0003677 GO:0003824 GO:0003887 GO:0006260 GO:0046872 GO:0071897
14	0.06	0.373	4.90	0.03	0.68	4j6rG	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
15	0.06	0.371	4.71	0.06	0.65	3vgpA	GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740
16	0.06	0.430	4.64	0.04	0.72	4wjzC	GO:0004316 GO:0006629 GO:0006631 GO:0006633 GO:0016491 GO:0030497 GO:0050661 GO:0051287 GO:0055114 GO:0102132
17	0.06	0.365	4.90	0.03	0.67	3vu0B	GO:0004576 GO:0006486 GO:0016020 GO:0016021
18	0.06	0.354	5.02	0.08	0.68	3wovA	GO:0004576 GO:0006486 GO:0016020 GO:0016021 GO:0016740 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0032403	GO:0005516	GO:0005524	GO:0003774	GO:0003779	GO:0004576	GO:0046872
GO-Score	0.46	0.40	0.40	0.40	0.40	0.37	0.37
Biological Processes	GO:0045184	GO:0071702	GO:0044802	GO:0048308	GO:0007033	GO:0051294	GO:0040001	GO:0099518	GO:0032506	GO:0030048	GO:0016049	GO:0000902	GO:0007117	GO:0007030	GO:0099515	GO:0060560	GO:1902582	GO:0007031	GO:0048311	GO:0006486
GO-Score	0.59	0.59	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.37
Cellular Component	GO:0005937	GO:0044463	GO:0005933	GO:0016023	GO:0030427	GO:0098852	GO:0012505	GO:0005884	GO:0000324	GO:1903561	GO:0016459	GO:0016021
GO-Score	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.44	0.40	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 Rv1342c

[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]