I-TASSER results

Input Sequence in FASTA format

>protein (78 residues)
MTAALHNDVVTVASAPKLRVVRDVPPAPASKKVARRLDAQPFGTGGDPLVDGAARLLSIP
LRHLYAALWRVGLLEVQA

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MTAALHNDVVTVASAPKLRVVRDVPPAPASKKVARRLDAQPFGTGGDPLVDGAARLLSIPLRHLYAALWRVGLLEVQA
Prediction	CCEEEHCCEEHCCCCCCEEEHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHEEEEEHC
Conf.Score	956765556766888746775799999987656666789988889985556666688998999999999873468759
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MTAALHNDVVTVASAPKLRVVRDVPPAPASKKVARRLDAQPFGTGGDPLVDGAARLLSIPLRHLYAALWRVGLLEVQA
Prediction	642342441242343441443564743556464455465542444432213212431313143123312332224258
	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

                   |                   |                   |

Sec.Str
Seq

CCEEEHCCEEHCCCCCCEEEHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHEEEEEHC
MTAALHNDVVTVASAPKLRVVRDVPPAPASKKVARRLDAQPFGTGGDPLVDGAARLLSIPLRHLYAALWRVGLLEVQA

2ju4A

0.33

0.26

0.78

0.93

wPPAS

MNL-------PKAERSATRVMGGPTPGPPKKQRQTRQKSKP-GVGGDPGMEGGTDITVIPLHE----LAQYGI-----

2m8gX

0.24

0.19

0.81

1.12

Env-PPAS

----------TSSELPEL--LRKRERKTGDLPKFKKRIEALEKTGYV--KSRAAKLLGYTLRQLDYRIKKYG-IELKK

3pgbA

0.09

0.96

0.76

MUSTER

TDPYFADILVGPLPVSNATTWEPLEFPYTRKTQ---GQVRNVEPDGETVYSEWLFKISASIADITLDLWNGTALGLEN

2n73B

0.12

0.94

0.87

dPPAS

RSLAVAMGDTVVEPAPLKPTSEPTSGPPGNNGSLLSVITEGVGELSVIDPEVAQKACQEVLEKVKLLHGGVAV-----

2ju4A

0.29

0.23

0.81

0.83

wdPPAS

MNLE------PKAERSATRVMGGPTPPPKKQRQTRQKSKPPKKGGGDPGMEGGTDITVIPLHE----LAQYGI-----

4o6gA2

0.11

0.10

0.94

0.83

wMUSTER

-----GGSVRSERELPAIRAFQPEELMPEFAGRQRDSSGTVVAITAADRLVELSHYLDVSVNVIKDSFLDEGLFTLWK

2m8gX

0.21

0.15

0.72

0.81

wPPAS

-TS---SEL----PEL----LRKRERKTGDLPKFKKR-------GYV--KSRAAKLLGYTLRQLDYRIKKYG-IELKK

1ddzA2

0.17

0.12

0.67

0.80

dPPAS2

------------SSDDISKFYRTKSDSGALKAGNPNAPLVQVTKGGESELDSTMEKLTAELVQQ--------------

2ju4A

0.26

0.22

0.85

0.97

PPAS

MNL---EPPKAERSATRVMGGPTPRKGPPKKQRQTRQKSKPPKKGGDPGMEGGTDITVIPLHE----LAQYGI-----

3e7lD

0.16

0.13

0.79

0.90

Env-PPAS

------RDLSYLLKIKELKEAKKEFEKIFIEEKLREY-------DYD--LKRTAEEIGIDLSNLYRKIKSLN-IRVKS

(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=-2.12

Estimated TM-score = 0.46±0.15

Estimated RMSD = 7.9±4.4Å

Download Model 2

C-score=-3.75

Download Model 3

C-score=-4.52

Download Model 4

C-score=-4.65

Download Model 5

C-score=-3.86

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	2e9yA	0.513	3.35	0.214	0.846
2	1e19A	0.512	3.32	0.145	0.833
3	2jktA3	0.506	3.56	0.103	0.833
4	5fmfY3	0.504	3.72	0.040	0.846
5	1w63C2	0.501	3.43	0.053	0.821
6	4n5aA	0.498	3.62	0.138	0.782
7	3kzfA	0.498	3.61	0.060	0.846
8	5a1uE	0.496	3.87	0.065	0.833
9	1no7A1	0.496	3.41	0.042	0.833
10	2egxC	0.494	3.46	0.046	0.833

(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	6	3a0bX	CLA	Rep, Mult	49,52,53,56
2	0.08	5	2axtH	CLA	Rep, Mult	57,61
3	0.08	5	2bufD	ADP	Rep, Mult	6,9,11,43,48,49,52
4	0.06	4	4dr5F	MG	Rep, Mult	66,70
5	0.05	3	1ai0B	IPH	Rep, Mult	63,64,67
6	0.05	3	2j5tA	GLU	Rep, Mult	47,52,53,68,71,72
7	0.03	2	2we5A	ADP	Rep, Mult	10,11,41,42,43,48,49,52
8	0.02	1	3ak3D	EDO	Rep, Mult	56,59
9	0.02	1	5l8gK	CA	Rep, Mult	51,54
10	0.02	1	1h6dA	NDP	Rep, Mult	24,25,27,28,29,30,31

	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	1gs5A	0.476	3.21	0.111	0.795	2.7.2.8	NA
2	0.060	1k8cB	0.406	4.27	0.096	0.872	1.1.1.21	51
3	0.060	2j5tD	0.457	3.65	0.074	0.833	2.7.2.11	46
4	0.060	3lerA	0.452	4.00	0.081	0.859	4.2.1.52	12,36
5	0.060	2j4lH	0.288	4.77	0.045	0.667	2.7.4.22	56
6	0.060	1jqnA	0.479	4.01	0.057	0.872	4.1.1.31	NA
7	0.060	2j4lF	0.396	4.25	0.077	0.808	2.7.4.22	53
8	0.060	2ap9A	0.468	3.55	0.167	0.846	2.7.2.8	NA
9	0.060	2rd5B	0.477	3.29	0.123	0.833	2.7.2.8	NA
10	0.060	3d2pB	0.473	3.36	0.109	0.808	2.3.1.1	31,52
11	0.060	2ehhA	0.458	3.71	0.042	0.833	4.2.1.52	2
12	0.060	2yyjA	0.453	4.00	0.097	0.821	1.14.13.3	NA
13	0.060	2v5hB	0.462	3.55	0.179	0.846	2.7.2.8	NA
14	0.060	2i2xA	0.450	3.93	0.080	0.872	2.1.1.90	NA
15	0.060	2j62A	0.390	3.39	0.070	0.628	3.2.1.52	11
16	0.060	3e96B	0.453	4.12	0.133	0.885	4.2.1.52	NA
17	0.060	3i9v1	0.468	3.94	0.133	0.833	1.6.99.5	NA
18	0.060	2bufK	0.484	3.22	0.129	0.795	2.7.2.8	NA
19	0.060	3g0sA	0.456	4.12	0.040	0.885	4.2.1.52	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	0.475	3.23	0.13	0.78	2bufC	GO:0000166 GO:0003991 GO:0005524 GO:0005737 GO:0006526 GO:0006561 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0034618
1	0.07	0.518	3.37	0.11	0.85	4jz7C	GO:0000166 GO:0005829 GO:0006525 GO:0008804 GO:0016301 GO:0016310 GO:0016740 GO:0019546
2	0.07	0.484	3.22	0.13	0.79	2bufK	GO:0000166 GO:0003991 GO:0005524 GO:0005737 GO:0006526 GO:0006561 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0034618
3	0.07	0.512	3.32	0.14	0.83	1e19A	GO:0000166 GO:0005524 GO:0005737 GO:0006525 GO:0008804 GO:0016301 GO:0016310 GO:0016740
4	0.07	0.491	3.70	0.14	0.86	2we4A	GO:0000166 GO:0005524 GO:0005737 GO:0006525 GO:0008804 GO:0016301 GO:0016310 GO:0016740 GO:0035975
5	0.07	0.422	3.92	0.10	0.83	3k9dA	GO:0004029 GO:0008152 GO:0016491 GO:0016620 GO:0055114
6	0.07	0.477	3.51	0.14	0.81	3kzfD	GO:0000166 GO:0005829 GO:0006525 GO:0008804 GO:0016301 GO:0016310 GO:0016740 GO:0019546
7	0.07	0.439	4.50	0.10	0.90	2bmuB	GO:0000166 GO:0005524 GO:0005737 GO:0006221 GO:0009041 GO:0016301 GO:0016310 GO:0016740 GO:0033862 GO:0044210 GO:0046872 GO:0046939
8	0.07	0.462	3.55	0.18	0.85	2v5hB	GO:0000166 GO:0003991 GO:0005524 GO:0005737 GO:0006526 GO:0006561 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0042802
9	0.06	0.317	3.76	0.05	0.58	4wd0A	GO:0000105 GO:0000162 GO:0003824 GO:0003949 GO:0004640 GO:0005737 GO:0008152 GO:0008652 GO:0016853
10	0.06	0.418	3.75	0.07	0.74	4q1tB	GO:0000166 GO:0003723 GO:0004349 GO:0005524 GO:0005737 GO:0006561 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0055129
11	0.06	0.380	4.45	0.09	0.81	5fjjA	GO:0000272 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0008422 GO:0016052 GO:0016787 GO:0016798 GO:0030245 GO:0102483
12	0.06	0.373	4.00	0.06	0.73	4dxbA	GO:0005215 GO:0005363 GO:0006810 GO:0006974 GO:0008643 GO:0008800 GO:0015768 GO:0016787 GO:0030288 GO:0030655 GO:0034289 GO:0042597 GO:0042956 GO:0043190 GO:0046677 GO:0055052 GO:0060326 GO:1901982 GO:1990060
13	0.06	0.369	4.13	0.03	0.72	1q9uA	GO:0046872
14	0.06	0.350	5.14	0.04	0.81	2zjlA	GO:0001540 GO:0004175 GO:0004190 GO:0005768 GO:0005770 GO:0005771 GO:0005783 GO:0005788 GO:0005794 GO:0005802 GO:0005886 GO:0005887 GO:0006508 GO:0006509 GO:0008233 GO:0008798 GO:0009986 GO:0010008 GO:0016020 GO:0016021 GO:0016787 GO:0019899 GO:0030163 GO:0030424 GO:0030659 GO:0031410 GO:0044267 GO:0045121 GO:0050435 GO:0070931
15	0.06	0.376	4.46	0.07	0.81	4iibA	GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008422 GO:0016787 GO:0016798 GO:0030245 GO:0102483
16	0.06	0.329	4.00	0.07	0.64	5djqC	GO:0005886 GO:0006119 GO:0006811 GO:0009055 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0046872 GO:0055114 GO:0070069 GO:0070469
17	0.06	0.473	3.26	0.13	0.78	2btyA	GO:0000166 GO:0003824 GO:0003991 GO:0005524 GO:0005737 GO:0006526 GO:0006561 GO:0008152 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0034618
18	0.06	0.325	4.78	0.03	0.71	4jooA	GO:0001540 GO:0004175 GO:0004190 GO:0005768 GO:0005770 GO:0005771 GO:0005783 GO:0005788 GO:0005794 GO:0005802 GO:0005886 GO:0005887 GO:0006508 GO:0006509 GO:0008233 GO:0008798 GO:0009986 GO:0010008 GO:0016020 GO:0016021 GO:0016787 GO:0019899 GO:0030163 GO:0030424 GO:0030659 GO:0031410 GO:0044267 GO:0045121 GO:0050435 GO:0070931

Consensus prediction of GO terms

Molecular Function	GO:0032559	GO:0035639	GO:0032550	GO:0016774
GO-Score	0.49	0.49	0.49	0.37
Biological Processes	GO:0006796	GO:0009064	GO:0006520
GO-Score	0.59	0.37	0.37
Cellular Component	GO:0044424
GO-Score	0.49

(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 Rv1535

[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]