I-TASSER results

I-TASSER results for job id Rv3718c

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

Input Sequence in FASTA format

>protein (147 residues)
MGQVSAASTILINAEPTATLDALADYETVRPKILSPHYSEYQVLEGGKGRGTVAKWRLQA
TQSRVRDVQVNVDVAGHTVIEKDMNSSMVTNWTVAPAGPGSSVTVKTTWTGAGGVKGFFE
KTFAPLGLKKIQAEVLSNLKTELEGDA

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MGQVSAASTILINAEPTATLDALADYETVRPKILSPHYSEYQVLEGGKGRGTVAKWRLQATQSRVRDVQVNVDVAGHTVIEKDMNSSMVTNWTVAPAGPGSSVTVKTTWTGAGGVKGFFEKTFAPLGLKKIQAEVLSNLKTELEGDA
Prediction	CCEEEEEEEEEHCCCHHHHHHHHHHHHCCCCCCCCCCCEEEEEEHCCCCCCEEEEEEEEHCCCEEEEEEEEEHCCCCEEEEHCCCCCEEEEEEEEHCCCCEEEEEEEEEHCCCCCHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCC
Conf.Score	976999999998589999999999865777655887656899998898898799999985555468888888668987998558876689999996799859999999958987455667776689999999999999999975789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MGQVSAASTILINAEPTATLDALADYETVRPKILSPHYSEYQVLEGGKGRGTVAKWRLQATQSRVRDVQVNVDVAGHTVIEKDMNSSMVTNWTVAPAGPGSSVTVKTTWTGAGGVKGFFEKTFAPLGLKKIQAEVLSNLKTELEGDA
Prediction	855243424342625154024002216613452137405513035336263131303041355334514251526644122324424231303032637413030304055452011202321234104401641154037426688
	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

                   |                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCEEEEEEEEEHCCCHHHHHHHHHHHHCCCCCCCCCCCEEEEEEHCCCCCCEEEEEEEEHCCCEEEEEEEEEHCCCCEEEEHCCCCCEEEEEEEEHCCCCEEEEEEEEEHCCCCCHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCC
MGQVSAASTILINAEPTATLDALADYETVRPKILSPHYSEYQVLEGGKGRGTVAKWRLQATQSRVRDVQVNVDVAGHTVIEKDMNSSMVTNWTVAPAGPGSSVTVKTTWTGAGGVKGFFEKTFAPLGLKKIQAEVLSNLKTELEGDA

3ie5B

0.19

0.18

0.97

1.45

MUSTER

MAAYTIVKEEESPIAPHRLFKALVERHQVLVKAQPHVFKSGEIIEGDGGVGTVTKITFTYMLHKFDEIDAANFYCKYTLFEGDVLRKVVYEVKLEAVGGGSKGKITVTYHPKPGCEVKIGEKKAYEFYKQVEEYLAAN-----EVFA

4m9bA

0.18

0.17

0.95

2.49

dPPAS

-GVFTFEDEITSTVPPAKLYNAMKDADSITPKIIDD-VKSVEIVEGNGGPGTIKKLTIVEDGEKVESIDEANYAYNYSVVGGVALPPTFETKLVEGPNGGSIGKLTLKYHTKGDAELKKGKAKGEGLFRAIEGYVLANPTQY-----

2m47A

0.14

0.97

2.83

wdPPAS

MPKLTFEDSINIAAPINQVYALVSDITRTGE--WSPVCEKCWWDDEGPVVGAHFTGRNVTPERTWETRSEVIV-PNRCFGWSVTDGNVKWIYSMEPLEEGTVLTESWEFTPKG-FGDKSIEEIERLAAITGIPETLVAIQRILEVEL

3ie5B

0.19

0.18

0.97

2.30

wMUSTER

MAAYTIVKEEESPIAPHRLFKALVERHQVLVKAQPHVFKSGEIIEGDGGVGTVTKITFTYMLHKFDEIDAANFYCKYTLFEGDVLRKVVYEVKLEAVGGGSKGKITVTYHPKPGCEVKIGEKKAYEFYKQVEEYLAAN-----EVFA

3ie5B

0.19

0.18

0.97

2.69

wPPAS

MAAYTIVKEEESPIAPHRLFKALVERHQVLVKAQPHVFKSGEIIEGDGGVGTVTKITFTYMLHKFDEIDAANFYCKYTLFEGDVLRKVVYEVKLEAVGGGSKGKITVTYHPKPGCEVKIGEKKAYEFYKQVEEYLAAN-----EVFA

4m9bA

0.18

0.17

0.95

3.85

dPPAS2

-GVFTFEDEITSTVPPAKLYNAMKDADSITPKIIDD-VKSVEIVEGNGGPGTIKKLTIVEDGEKVESIDEANYAYNYSVVGGVALPPTFETKLVEGPNGGSIGKLTLKYHTKGDAELKKGKAKGEGLFRAIEGYVLANPTQY-----

4m9bA

0.18

0.17

0.95

2.41

PPAS

-GVFTFEDEITSTVPPAKLYNAMKDADSITPKIIDD-VKSVEIVEGNGGPGTIKKLTIVEDGEKVESIDEANYAYNYSVVGGVALPPTFETKLVEGPNGGSIGKLTLKYHTKGDAELKKGKAKGEGLFRAIEGYVLANPTQY-----

3ie5B

0.17

0.97

2.44

Env-PPAS

MAAYTIVKEEESPIAPHRLFKALVERHQVLVKAQPHVFKSGEIIEGDGGVGTVTKITFTYMLHKFDEIDAANFYCKYTLFEGDVLRKVVYEVKLEAVGGGSKGKITVTYHPKPGCEVKIGEKKAYEFYKQVEEYLAANPEVFA----

4m9bA

0.17

0.16

0.95

1.41

MUSTER

-GVFTFEDEITSTVPPAKLYNAMKDADSITPKIIDD-VKSVEIVEGNGGPGTIKKLTIVEDGEKVESIDEANYAYNYSVVGGVALPKITFETKLVEGPNGSIGKLTLKYHTKGDAELKKGKAKGEGLFRAIEGYVLANPTQY-----

1txcA

0.16

0.96

2.43

dPPAS

-GVFVFRDETSSSVAPAKLYKALTKDSDTIAQKIDGPIQSIELVEGNGGVGTIKKITANEGDKKVDAIDEANLGYDYSIVGGTGLPESFETKVVAGSGGGSISKVTLKFHTKGDAVRDDALAKGAGFFKAIEGYVLANPAEY-----

(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=0.08

Estimated TM-score = 0.72±0.11

Estimated RMSD = 4.5±3.0Å

Download Model 2

C-score=0.19

Download Model 3

C-score=-3.83

Download Model 4

C-score=-3.17

Download Model 5

C-score=-1.48

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	3ie5B	0.871	1.62	0.175	0.973
2	1e09A	0.856	1.75	0.176	0.966
3	4m9bA	0.851	1.73	0.164	0.952
4	1txcA	0.848	1.75	0.171	0.952
5	3rwsA	0.842	1.99	0.177	0.959
6	1icxA	0.838	1.82	0.165	0.946
7	2flhD	0.830	1.93	0.161	0.932
8	1fm4A	0.827	2.29	0.151	0.993
9	3kdhA	0.819	2.32	0.141	0.966
10	4oicA	0.801	2.11	0.117	0.932

(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	22	2flhB	ZEA	Rep, Mult	23,26,56,61,63,88,90,92,124,127
2	0.10	23	4n3eB	2AN	Rep, Mult	8,10,12,19,23,92,103,105,124,125,128
3	0.10	28	3negB	PYV	Rep, Mult	56,58,61,63,77,79,82,85,119,123,124
4	0.08	22	4n3eY	2AN	Rep, Mult	26,30,34,38,79,90,109,116,120,123,124
5	0.04	9	4a81A	2AN	Rep, Mult	8,10,22,77,92,105,107,121,124,125,128,129
6	0.03	8	4n3eP	2AN	Rep, Mult	29,32,33,131,134,135,141,142
7	0.03	8	2wqlC	P4C	Rep, Mult	23,38,75,92,105,128,131
8	0.02	4	1txcA	2AN	Rep, Mult	129,132,133,136
9	0.01	3	1bv10	III	Rep, Mult	21,25,27,28,31,32,41,42,43,44,47,48,49,68,70,142,143
10	0.01	3	3c0vB	NA	Rep, Mult	112,113,115,121,122
11	0.01	3	1txcB	2AN	Rep, Mult	53,64,80,87
12	0.01	3	4n3eY	2AN	Rep, Mult	17,21,70,73,142
13	0.01	3	2flhB	ZEA	Rep, Mult	34,37,56,58,61,63
14	0.01	3	3njoC	PYV	Rep, Mult	38,56,58,61,63,86,119,123
15	0.01	2	3c0vC	TBR	Rep, Mult	67,69,72,74,91
16	0.01	2	3c0vC	TBR	Rep, Mult	39,40,42,57
17	0.00	1	3ie5B	PG4	Rep, Mult	79,84,109,123
18	0.00	1	2qimA	CA	Rep, Mult	31,35,36,38
19	0.00	1	5e4mB	HBA	Rep, Mult	5,6,7,104,106,107,108
20	0.00	1	3ie5B	PG4	Rep, Mult	80,86,87,110

	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	0.194	2v8qA	0.487	2.82	0.052	0.619	2.7.11.1	NA
2	0.178	2vq5A	0.742	2.68	0.115	0.946	4.2.1.78	49,51
3	0.060	1t7nA	0.511	4.88	0.038	0.864	2.3.1.7	NA
4	0.060	2ewnA	0.493	4.04	0.078	0.735	6.3.4.15	NA
5	0.060	1wnlA	0.513	3.89	0.090	0.714	6.3.4.15	NA
6	0.060	2cghB	0.510	3.84	0.044	0.694	6.3.4.15	NA
7	0.060	1q23B	0.494	4.80	0.068	0.830	2.3.1.28	NA
8	0.060	2pmgB	0.363	4.60	0.042	0.578	5.4.2.2	47
9	0.060	1eg9A	0.683	3.57	0.051	0.925	1.14.12.12	NA
10	0.060	1ffuB	0.532	4.07	0.041	0.803	1.2.99.2	NA
11	0.060	1sczA	0.504	4.61	0.054	0.823	2.3.1.61	NA
12	0.060	1kfqB	0.508	3.55	0.044	0.714	5.4.2.2	NA
13	0.060	3en1A	0.697	3.25	0.073	0.925	1.14.12.11	25
14	0.060	1z01A	0.706	3.44	0.064	0.939	1.14.13.61	25
15	0.060	1ndoA	0.682	3.59	0.051	0.925	1.14.12.12	24,138
16	0.060	3b9jI	0.256	5.37	0.045	0.469	1.17.1.4,1.17.3.2	58,65,123
17	0.060	1wqlA	0.693	3.40	0.073	0.925	1.14.12.-	NA
18	0.060	1ordA	0.493	5.12	0.043	0.844	4.1.1.17	NA
19	0.060	1vlbA	0.521	4.52	0.055	0.809	1.2.99.7	NA
20	0.060	1jrpB	0.500	4.48	0.048	0.782	1.17.1.4	117
21	0.060	1jroB	0.499	4.46	0.049	0.769	1.1.1.204	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	0.38	0.847	1.72	0.15	0.95	1ifvA	GO:0006952 GO:0009607 GO:0016787
1	0.38	0.809	2.11	0.17	0.95	2k7hA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0006952 GO:0009607 GO:0009738 GO:0010427 GO:0043086 GO:0080163
2	0.35	0.840	1.71	0.17	0.93	2flhB	GO:0006952 GO:0009607
3	0.34	0.851	1.73	0.16	0.95	4m9bA	GO:0006952 GO:0009607
4	0.34	0.856	1.75	0.18	0.97	1e09A	GO:0006952 GO:0009607
5	0.33	0.853	1.83	0.17	0.97	5i8fA	GO:0006952 GO:0009607
6	0.32	0.672	1.86	0.10	0.76	2q3qA	GO:0006952 GO:0009607
7	0.32	0.766	2.45	0.23	0.94	2wqlA	GO:0006952 GO:0009607
8	0.32	0.751	2.83	0.14	0.98	2qimA	GO:0006952 GO:0009607 GO:0046872
9	0.32	0.849	1.71	0.15	0.95	5c9yA	GO:0006952 GO:0009607
10	0.31	0.835	2.20	0.15	0.99	4a80A	GO:0005737 GO:0006952 GO:0009607
11	0.31	0.837	2.05	0.18	0.97	4c94A	GO:0006952 GO:0009607
12	0.30	0.826	2.10	0.15	0.97	4c9iA	GO:0006952 GO:0009607
13	0.29	0.825	1.72	0.18	0.93	4q0kA	GO:0006952 GO:0009607 GO:0009740
14	0.28	0.780	2.08	0.11	0.90	4n0gC	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
15	0.26	0.815	2.14	0.15	0.97	5amwA	GO:0006952 GO:0009607
16	0.26	0.781	2.11	0.15	0.93	4rehA	GO:0006952 GO:0009607
17	0.25	0.791	2.01	0.18	0.93	2bk0A	GO:0006952 GO:0009607
18	0.25	0.841	1.97	0.18	0.96	4gy9A	GO:0006952 GO:0009607 GO:0009736 GO:0009877
19	0.21	0.778	2.24	0.12	0.93	4igvA	GO:0006952 GO:0009607 GO:0016068
20	0.20	0.825	1.97	0.16	0.95	1tw0A	GO:0006952 GO:0009607
21	0.18	0.801	2.11	0.12	0.93	4oicA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0009738 GO:0010427 GO:0043086 GO:0080163
22	0.17	0.747	2.41	0.12	0.93	2vneA	GO:0006952 GO:0009607 GO:0009820 GO:0016829 GO:0050474
23	0.16	0.819	2.32	0.14	0.97	3kdhA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163

Consensus prediction of GO terms

Molecular Function	GO:0016787	GO:0010427	GO:0004864	GO:0004872
GO-Score	0.39	0.38	0.38	0.38
Biological Processes	GO:0006952	GO:0009607	GO:0080163	GO:0043086	GO:0009738
GO-Score	0.89	0.89	0.38	0.38	0.38
Cellular Component	GO:0005634	GO:0005737
GO-Score	0.38	0.38

(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.