I-TASSER results

I-TASSER results for job id Rv1443c

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

Input Sequence in FASTA format

>protein (161 residues)
MVGYAEPVLIERQSVVAAPAEQVWQRVVTPEGINDELRPWMTMSVPRGAKGMTVDTVPIG
APIGRAWLRLFGVLPFDYDRLSIAELEPGRRFREDSTMLSMRQWQHERTVTPEGDTKTIV
RDRITFQTRAGLRFAAPLIAAGLRALFGHRHRRLQRHFAQG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MVGYAEPVLIERQSVVAAPAEQVWQRVVTPEGINDELRPWMTMSVPRGAKGMTVDTVPIGAPIGRAWLRLFGVLPFDYDRLSIAELEPGRRFREDSTMLSMRQWQHERTVTPEGDTKTIVRDRITFQTRAGLRFAAPLIAAGLRALFGHRHRRLQRHFAQG
Prediction	CCCCCCCEEEEEEEEHCCCHHHHHHHHHCHHHHHHHCCCCCCEEEEHCCCCCCCCCEEEEEEEEEEEEEHCCCCCCEEEEEEEEEEHCCCCEEEEHCCCCCCEEEEEEEEEHCCCCEEEEEEEEEEHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Conf.Score	99888767999999987999999999859768887588877758985678877776565577777888654776655689999999699646777478987568999999985899699999999978888655556899999999999999999999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MVGYAEPVLIERQSVVAAPAEQVWQRVVTPEGINDELRPWMTMSVPRGAKGMTVDTVPIGAPIGRAWLRLFGVLPFDYDRLSIAELEPGRRFREDSTMLSMRQWQHERTVTPEGDTKTIVRDRITFQTRAGLRFAAPLIAAGLRALFGHRHRRLQRHFAQG
Prediction	74432461404242405031630140045272044112542614135527736454133334224331432223334414130352455420112147231530304130473774303020203132333332333113430440052024204621678
	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

CCCCCCCEEEEEEEEHCCCHHHHHHHHHCHHHHHHHCCCCCCEEEEHCCCCCCCCCEEEEEEEEEEEEEHCCCCCCEEEEEEEEEEHCCCCEEEEHCCCCCCEEEEEEEEEHCCCCEEEEEEEEEEHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHC
MVGYAEPVLIERQSVVAAPAEQVWQRVVTPEGINDELRPWMTMSVPRGAKGMTVDTVPIGAPIGRAWLRLFGVLPFDYDRLSIAELEPGRRFREDSTMLSMRQWQHERTVTPEGDTKTIVRDRITFQTRAGLRFAAPLIAAGLRALFGHRHRRLQRHFAQG

3oh8A2

0.14

0.12

0.88

1.90

MUSTER

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADGTTIFSL----------PAGLKWVARHDLSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.13

0.12

0.88

3.74

dPPAS

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADG----------TTIFSLPAGLKWVARHDLSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.13

0.12

0.88

4.44

wdPPAS

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADG----------TTIFSLPAGLKWVARHDLSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.14

0.12

0.88

2.40

wMUSTER

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADGTTIFSL----------PAGLKWVARHDLSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.14

0.12

0.88

4.03

wPPAS

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADGTTIFSL----------PAGLKWVARHDLSGFLNGSRFTDVCLTAPVKNWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.16

0.14

0.88

9.17

dPPAS2

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADGTTIFSLPAGLKWVARHD----------LSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

3oh8A2

0.14

0.12

0.86

3.44

PPAS

--------SLTTSHFIPFPRE-VWDWHTRKGAVARLTPPFIPLNPITQAERLADG------------TTIFSLPAGLKWVARHSGFLNGSRFTDVCLTAPVANWRHVHNFVDQ-DGGTLITDSVSTRLPASTLTGFAYRQTQLIEDLKFLSRTSTLQLADF

2gkcA

0.11

0.10

0.91

1.26

Env-PPAS

----NYDPFVRHSVTVKADRKTAFKTFLEG------FPEWWPNNFRTTKVGAPLGVDKKGG-----RWYEIDEQGEEHTFGLIRKVDEPDTLVIGWRLNPDNSSEFTVTFVADGQKKTRVDVEHTHFDRMGTKHAKRVRNGMWPTILQSFQDKIDEEGAKK

2d4rA

0.16

0.14

0.88

1.86

MUSTER

-------PEVRAERYIPAPPERVYRLAKDLEGLKPYLKEVESLEVVAREGA----------RTRSRWVAVAGK--KVRWLEEEEWDDENLRNRFFSPEGDFDRYEGTWVFLPEGE-GTRVVLTLTYELPIFGGLLRKLVQKLQENVESLLKGLEERVLAAS

2le1A

0.17

0.15

0.88

2.59

dPPAS

-----MA-TLRRSVEVAAPAADVWTLVGDFSAIHRWHPQVSAPTLRGASPHTPGA------------ERVFGAGTEEELVERLVERDESARYTMPDPPFPITNHRAVLEVVPRDDRHCTVVWTAMFDCSPE--TARELESVIGDGVFAVGLNALAERYGRL

(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=-0.35

Estimated TM-score = 0.67±0.13

Estimated RMSD = 5.6±3.5Å

Download Model 2

C-score=-1.68

Download Model 3

C-score=-1.26

Download Model 4

C-score=-1.04

Download Model 5

C-score=-2.95

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	3k3kA	0.769	2.38	0.107	0.925
2	2rezA	0.737	2.69	0.122	0.901
3	3oquA	0.734	2.83	0.128	0.925
4	1b6fA	0.727	2.67	0.096	0.907
5	4xrtA	0.720	3.12	0.095	0.919
6	3tfzA	0.719	2.67	0.160	0.894
7	3klxA	0.719	2.80	0.103	0.901
8	3kdhA	0.718	2.88	0.099	0.919
9	4qdcA	0.717	3.11	0.066	0.925
10	3ijtB	0.713	2.47	0.086	0.870

(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	0.17	12	3k3kB	A8S	Rep, Mult	37,69,79,94,96,101,104,135,139
2	0.09	6	4n3eG	2AN	Rep, Mult	12,14,23,27,94,108,110,122,143,147
3	0.04	3	2hduB	F12	Rep, Mult	151,152
4	0.04	3	2qimA	ZEA	Rep, Mult	9,11,13,94,106,122,124,139
5	0.03	2	3njoC	PYV	Rep, Mult	42,68,70,79,81,101,134,138
6	0.03	2	2qimA	ZEA	Rep, Mult	27,28,33,92,94,108,147
7	0.01	1	2einL	ZN	Rep, Mult	106,113
8	0.01	1	3c0vC	TBR	Rep, Mult	95,97,100,104,125
9	0.01	1	1q16A	AGA	Rep, Mult	147,150
10	0.01	1	2flhB	ZEA	Rep, Mult	37,41,68,70,79,81
11	0.01	1	3uomA	CA	Rep, Mult	87,116
12	0.01	1	3rj8A	ZN	Rep, Mult	105,106

	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	1b5sE	0.517	4.49	0.068	0.820	2.3.1.12	27,82
2	0.060	2fp0B	0.474	5.06	0.051	0.820	3.2.1.143	NA
3	0.060	1q6xA	0.532	4.57	0.049	0.851	2.3.1.6	NA
4	0.060	1t7nA	0.543	4.29	0.062	0.845	2.3.1.7	NA
5	0.060	2de6B	0.626	4.32	0.038	0.932	1.14.12.-	149
6	0.060	2vq5A	0.669	3.06	0.132	0.876	4.2.1.78	51,64,68,78
7	0.060	1yaaA	0.503	4.42	0.058	0.795	2.6.1.1	24,122
8	0.060	1yaaB	0.504	4.42	0.051	0.795	2.6.1.1	NA
9	0.060	1wqlA	0.617	4.05	0.066	0.913	1.14.12.-	NA
10	0.060	1ciaA	0.513	4.45	0.037	0.801	2.3.1.28	NA
11	0.060	2debA	0.527	4.25	0.043	0.795	2.3.1.21	NA
12	0.060	1xl7B	0.526	4.27	0.029	0.820	2.3.1.137	NA
13	0.060	1sczA	0.513	4.70	0.020	0.826	2.3.1.61	NA
14	0.060	1bibA	0.484	4.20	0.085	0.708	6.3.4.15	NA
15	0.060	1uliC	0.622	4.13	0.067	0.919	1.14.12.18	NA
16	0.060	3e2dA	0.482	4.88	0.069	0.826	3.1.3.1	NA
17	0.060	1xl7A	0.529	4.37	0.050	0.826	2.3.1.137	95,148
18	0.060	1dpbA	0.517	4.54	0.055	0.820	2.3.1.12	NA
19	0.060	2b1xA	0.613	4.15	0.078	0.913	1.14.12.12	149

(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	0.29	0.694	2.35	0.17	0.83	3q63F	GO:0006950
1	0.26	0.769	2.38	0.11	0.93	3k3kA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042802 GO:0042803 GO:0043086 GO:0080163
2	0.25	0.714	2.41	0.14	0.86	1z94B	GO:0006950
3	0.25	0.669	2.42	0.15	0.80	1xn6A	GO:0006950
4	0.25	0.686	2.78	0.12	0.86	3cnwA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0009738 GO:0010427 GO:0043086 GO:0080163
5	0.25	0.706	3.17	0.11	0.91	1xfsA	GO:0006950
6	0.23	0.689	3.18	0.14	0.90	3pu2B	GO:0006950
7	0.23	0.731	2.77	0.11	0.92	3nefA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
8	0.23	0.689	3.13	0.14	0.89	3uidA	GO:0006950
9	0.23	0.676	2.98	0.14	0.88	2bk0A	GO:0006952 GO:0009607
10	0.22	0.676	3.01	0.13	0.89	4q0kA	GO:0006952 GO:0009607 GO:0009740
11	0.21	0.709	3.11	0.09	0.93	4oicA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0009738 GO:0010427 GO:0043086 GO:0080163
12	0.21	0.656	2.52	0.14	0.80	2m89A	GO:0006950
13	0.21	0.660	2.46	0.15	0.80	1xn5A	GO:0006950
14	0.21	0.651	3.30	0.12	0.85	2leqA	GO:0006950
15	0.20	0.749	2.58	0.12	0.90	2rerA	GO:0003824 GO:0008152 GO:0008168 GO:0008171 GO:0016740 GO:0017000 GO:0032259
16	0.20	0.651	2.78	0.09	0.84	2lcgA	GO:0006950
17	0.20	0.689	2.86	0.10	0.89	2flhB	GO:0006952 GO:0009607
18	0.20	0.729	2.81	0.11	0.92	3w9rA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
19	0.20	0.718	2.88	0.10	0.92	3kdhA	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
20	0.20	0.694	2.76	0.11	0.87	4n0gC	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
21	0.19	0.679	2.90	0.14	0.84	3rd6A	GO:0006950
22	0.19	0.692	2.82	0.10	0.88	2ldkA	GO:0006950
23	0.19	0.636	2.58	0.16	0.78	4fpwA	GO:0006950
24	0.18	0.674	2.72	0.10	0.84	4jdlB	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0043086 GO:0080163
25	0.18	0.696	2.93	0.13	0.90	3q64A	GO:0006950
26	0.17	0.667	3.15	0.12	0.89	2qimA	GO:0006952 GO:0009607 GO:0046872
27	0.17	0.713	3.23	0.09	0.94	1xuvA	GO:0006950
28	0.17	0.697	2.96	0.12	0.90	3putB	GO:0006950
29	0.17	0.618	3.04	0.11	0.78	2kewA	GO:0006950
30	0.17	0.708	3.00	0.09	0.91	3rt0C	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
31	0.17	0.682	3.24	0.08	0.91	1e09A	GO:0006952 GO:0009607
32	0.16	0.687	3.30	0.09	0.92	4c9iA	GO:0006952 GO:0009607
33	0.16	0.645	2.80	0.17	0.81	2luzA	GO:0006950
34	0.16	0.681	2.95	0.12	0.88	3otlA	GO:0006950
35	0.16	0.686	3.11	0.08	0.91	4a80A	GO:0005737 GO:0006952 GO:0009607
36	0.16	0.671	2.80	0.07	0.85	3eliA	GO:0006950
37	0.16	0.654	3.48	0.13	0.89	2l9pA	GO:0006950
38	0.15	0.639	2.92	0.06	0.81	2nn5A	GO:0006950
39	0.15	0.677	3.57	0.10	0.92	2il5A	GO:0006950
40	0.12	0.719	3.14	0.10	0.93	3ojiB	GO:0004864 GO:0004872 GO:0005634 GO:0005737 GO:0005886 GO:0009738 GO:0010427 GO:0016020 GO:0042803 GO:0043086 GO:0080163
41	0.10	0.691	3.32	0.07	0.92	5i8fA	GO:0006952 GO:0009607

Consensus prediction of GO terms

Molecular Function	GO:0046983	GO:0042802	GO:0004864	GO:0004872	GO:0010427
GO-Score	0.53	0.53	0.45	0.45	0.45
Biological Processes	GO:0006950	GO:0043086	GO:0080163	GO:0009738
GO-Score	0.60	0.45	0.45	0.45
Cellular Component	GO:0071944	GO:0005634	GO:0005737	GO:0016020
GO-Score	0.53	0.45	0.45	0.40

(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.