I-TASSER results

Input Sequence in FASTA format

>protein (127 residues)
MSDFDTERVSRAVAAALVGPGGVALVVKVFAGLPGVIHTPARRGFFRSNPERIQIGDWRY
EVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVSRYGATVIPNINAAIEVLG
TGTDYRF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSDFDTERVSRAVAAALVGPGGVALVVKVFAGLPGVIHTPARRGFFRSNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVSRYGATVIPNINAAIEVLGTGTDYRF
Prediction	CCCCHHHHHHHHHHHHHCCCCCEHHHHHHHHCCCCCHCCCHHHCCCCCCCCEEEHCCEEEEHCCCCCHHHHHHHCCEEEHHHHHHHHCCCHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHCCCCCCC
Conf.Score	9875578899998887658886345667876689844464454443359865775657899747886447766455554566666554466899999999998598756776789998866889999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MSDFDTERVSRAVAAALVGPGGVALVVKVFAGLPGVIHTPARRGFFRSNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVSRYGATVIPNINAAIEVLGTGTDYRF
Prediction	7562547313411232233432110003111413210223244211434353140261424134513221333121112143123242323401411040034343312441510141144465455
	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

CCCCHHHHHHHHHHHHHCCCCCEHHHHHHHHCCCCCHCCCHHHCCCCCCCCEEEHCCEEEEHCCCCCHHHHHHHCCEEEHHHHHHHHCCCHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHCCCCCCC
MSDFDTERVSRAVAAALVGPGGVALVVKVFAGLPGVIHTPARRGFFRSNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVSRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

3.45

MUSTER

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

3.68

dPPAS

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

4.78

wdPPAS

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

0.97

0.99

3.77

wMUSTER

-SDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

4.91

wPPAS

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

4.66

dPPAS2

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

4.94

PPAS

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

2k3mA

0.98

1.00

6.03

Env-PPAS

MSDFDTERVSRAVAAALVGPGGVALVVKVCAGLPGVIHTPARRGFFRCNPERIQIGDWRYEVAHDGRLLAAHMVNGIVIAEDALIAEAVGPHLARALGQIVCRYGATVIPNINAAIEVLGTGTDYRF

4za6A2

0.18

0.17

0.91

0.78

MUSTER

----ATERTYRKAMSQASGQ-GPEYILDVFGRV-SVESSTELRALTKREPMVFI----KL-AMMPG-SIESISASITAILQSQVDAGQLTITLPQVLGEALVRICPLLKAEIETALDLIALGVTRNH

4za6A2

0.16

0.15

0.92

0.62

dPPAS

----ATERTYRKAMSQASGQGPEYILDVFGRVMRSVESSTELRALTKREPMVFI------KLAMMPGSIESISASITAILQSQVDAGQLTITLPQVLGEALVRICGREKAEIETALDLIALGVTRNH

(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=1.27

Estimated TM-score = 0.89±0.07

Estimated RMSD = 2.0±1.6Å

Download Model 2

C-score=-1.92

Download Model 3

C-score=-2.03

Download Model 4

C-score=-2.54

Download Model 5

C-score=-2.09

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	2k3mA	0.953	1.05	0.976	1.000
2	4ui9O	0.493	4.75	0.057	0.898
3	4rg6A	0.478	4.50	0.043	0.835
4	3o0yA2	0.476	4.76	0.057	0.827
5	1t3tA	0.476	4.76	0.057	0.843
6	4phuA1	0.475	4.27	0.059	0.795
7	3rkoL	0.474	4.73	0.087	0.858
8	3jysA	0.474	4.46	0.083	0.819
9	2p0mA	0.473	5.15	0.080	0.913
10	3fp0A	0.469	4.49	0.044	0.843

(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	0.09	2	2k3mA	MTN	Rep, Mult	30,47
2	0.07	3	3n8wA	UUU	Rep, Mult	66,75,78,81,82
3	0.05	1	2k3mA	MTN	Rep, Mult	99,102,103
4	0.05	1	2k3mA	MTN	Rep, Mult	42,45,48,49
5	0.05	2	2aiyB	IPH	Rep, Mult	112,115
6	0.05	2	1xhbA	CA	Rep, Mult	10,11
7	0.05	2	3bz1D	CLA	Rep, Mult	112,116,119
8	0.02	1	2fnqA	CA	Rep, Mult	57,58,61,65
9	0.02	1	1jb0M	CLA	Rep, Mult	12,16
10	0.02	1	2fnqA	CA	Rep, Mult	72,75,124
11	0.02	1	1ws2D	URN	Rep, Mult	106,107
12	0.02	1	1q4gA	UUU	Rep, Mult	16,20,25,28,29
13	0.02	1	4c7rA	PGT	Rep, Mult	15,19
14	0.02	1	3n8yA	UUU	Rep, Mult	54,78,82,85

	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	1espA	0.442	4.79	0.085	0.819	3.4.24.28	NA
2	0.060	3ilvA	0.439	4.92	0.063	0.811	6.3.5.1	19,98,100
3	0.060	1fj3A	0.442	4.73	0.076	0.819	3.4.24.27	NA
4	0.060	1aorB	0.462	5.50	0.089	0.937	1.2.7.5	NA
5	0.060	3ctzA	0.447	5.24	0.041	0.874	3.4.11.9	40
6	0.060	5coxA	0.443	5.23	0.048	0.858	1.14.99.1	107
7	0.060	1w6sC	0.452	5.27	0.049	0.890	1.1.99.8	NA
8	0.060	1lrwA	0.462	5.21	0.049	0.905	1.1.99.8	NA
9	0.060	1g72A	0.409	5.49	0.077	0.803	1.1.99.8	NA
10	0.060	1lrwC	0.461	5.20	0.073	0.905	1.1.99.8	NA
11	0.060	1txgB	0.459	4.94	0.025	0.850	1.1.1.94	100
12	0.060	1m56A	0.446	4.91	0.058	0.819	1.9.3.1	NA
13	0.060	1prhA	0.456	5.34	0.048	0.905	1.14.99.1	NA
14	0.060	3hkzJ	0.436	5.55	0.058	0.843	2.7.7.6	93
15	0.060	1txgA	0.458	4.89	0.042	0.843	1.1.1.94	NA
16	0.060	1bgwA	0.286	5.63	0.089	0.622	5.99.1.3	NA
17	0.060	2p0mB	0.481	5.01	0.041	0.905	1.13.11.33	NA
18	0.060	3i3kA	0.408	5.26	0.050	0.811	1.14.13.70	99
19	0.060	2d0vA	0.456	5.18	0.074	0.890	1.1.99.8	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	0.86	0.953	1.05	0.98	1.00	2k3mA	GO:0016020 GO:0016021
1	0.07	0.380	5.22	0.05	0.72	4uzyA	GO:0005929 GO:0030992 GO:0031514 GO:0042073 GO:0042384
2	0.07	0.377	5.41	0.05	0.75	5a31J	GO:0005634 GO:0005654 GO:0005680 GO:0005737 GO:0005813 GO:0005815 GO:0005819 GO:0005829 GO:0005856 GO:0005876 GO:0007049 GO:0007067 GO:0007088 GO:0008283 GO:0016567 GO:0031145 GO:0042787 GO:0043161 GO:0051301 GO:0051436 GO:0051437 GO:0051439 GO:0070979
3	0.06	0.375	4.87	0.04	0.68	3cv0A	GO:0005052 GO:0005778 GO:0005829 GO:0016560
4	0.06	0.325	5.57	0.04	0.70	1wm5A	GO:0001669 GO:0002479 GO:0005730 GO:0005737 GO:0005829 GO:0006801 GO:0006968 GO:0008022 GO:0009055 GO:0016175 GO:0032010 GO:0042554 GO:0043020 GO:0045087 GO:0045454 GO:0045730 GO:0048010 GO:0048365 GO:0055114
5	0.06	0.336	5.32	0.04	0.64	3j6b1	GO:0003735 GO:0005739 GO:0005762 GO:0005840 GO:0030529 GO:0032543
6	0.06	0.414	5.28	0.03	0.80	4xifA	GO:0000123 GO:0000791 GO:0001933 GO:0001934 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0006041 GO:0006110 GO:0006486 GO:0006493 GO:0006915 GO:0007165 GO:0007584 GO:0008047 GO:0008134 GO:0008289 GO:0008375 GO:0010628 GO:0010801 GO:0016020 GO:0016262 GO:0016568 GO:0016740 GO:0016757 GO:0019904 GO:0030854 GO:0030900 GO:0031397 GO:0032868 GO:0032869 GO:0032922 GO:0033137 GO:0035020 GO:0042277 GO:0042588 GO:0043005 GO:0043025 GO:0043085 GO:0043981 GO:0043982 GO:0043984 GO:0043995 GO:0043996 GO:0045793 GO:0045862 GO:0045944 GO:0046626 GO:0046972 GO:0048015 GO:0048029 GO:0048312 GO:0048511 GO:0051571 GO:0060548 GO:0061087 GO:0070207 GO:0070208 GO:0070688 GO:0071222 GO:0071300 GO:0071333 GO:0080182 GO:0090315 GO:0090526 GO:0097237 GO:0097363 GO:1900038 GO:1900182 GO:1903428
7	0.06	0.413	4.88	0.06	0.76	4gyoB	GO:0004721 GO:0006470 GO:0016787
8	0.06	0.342	5.18	0.06	0.65	2jc4A	GO:0003677 GO:0004518 GO:0004519 GO:0005622 GO:0006281 GO:0008853 GO:0016787 GO:0090305
9	0.06	0.370	5.20	0.05	0.72	5dseC	GO:0005737 GO:0005829 GO:0005886 GO:0016020 GO:0046854 GO:0090002
10	0.06	0.376	5.54	0.02	0.73	5aioA	GO:0000127 GO:0000999 GO:0001002 GO:0001003 GO:0001005 GO:0001008 GO:0001009 GO:0001021 GO:0001041 GO:0003677 GO:0005634 GO:0005654 GO:0006351 GO:0006355 GO:0006383 GO:0006385 GO:0008301 GO:0042791
11	0.06	0.440	4.54	0.04	0.75	4eqfA	GO:0000268 GO:0005052 GO:0005737 GO:0005778 GO:0005829 GO:0016020 GO:0016560 GO:0030425 GO:0031267 GO:0042391 GO:0043235 GO:0043949 GO:0045185
12	0.06	0.423	5.20	0.06	0.80	5a01A	GO:0006486 GO:0006493 GO:0008375 GO:0016740 GO:0016757 GO:0035220 GO:0045475
13	0.06	0.408	4.71	0.04	0.72	2c0mC	GO:0000268 GO:0005052 GO:0005622 GO:0005737 GO:0005777 GO:0005778 GO:0005782 GO:0005829 GO:0006625 GO:0006810 GO:0008022 GO:0015031 GO:0016020 GO:0016558 GO:0016560 GO:0016561 GO:0019899 GO:0031267 GO:0043234 GO:0045046 GO:0047485 GO:0051262 GO:1901094
14	0.06	0.340	5.52	0.06	0.69	4j8fA	GO:0000151 GO:0000166 GO:0001618 GO:0001664 GO:0005102 GO:0005524 GO:0005654 GO:0005737 GO:0005814 GO:0005829 GO:0005925 GO:0006457 GO:0010628 GO:0010941 GO:0016234 GO:0016887 GO:0019899 GO:0019904 GO:0030544 GO:0031072 GO:0031396 GO:0031397 GO:0031625 GO:0032403 GO:0032564 GO:0032757 GO:0034599 GO:0034605 GO:0042026 GO:0042623 GO:0042802 GO:0042826 GO:0043234 GO:0044183 GO:0046034 GO:0046718 GO:0048471 GO:0050821 GO:0051082 GO:0051087 GO:0051092 GO:0051260 GO:0055131 GO:0060548 GO:0061084 GO:0070062 GO:0070370 GO:0070389 GO:0070434 GO:0072562 GO:0090084 GO:1900034 GO:1903265 GO:2001240
15	0.06	0.340	4.82	0.05	0.61	4houA	GO:0002376 GO:0003723 GO:0005737 GO:0005829 GO:0009615 GO:0016032 GO:0019060 GO:0032091 GO:0043657 GO:0045070 GO:0045071 GO:0045087 GO:0050688 GO:0050689 GO:0051097 GO:0051607 GO:0060337 GO:0071357 GO:0071360
16	0.06	0.296	4.79	0.09	0.49	2q7fA
17	0.06	0.310	4.82	0.05	0.56	1o9rA	GO:0005737 GO:0006879 GO:0006950 GO:0008199 GO:0016491 GO:0016722 GO:0046872 GO:0055114
18	0.06	0.303	5.12	0.06	0.55	2fi7A	GO:0009297 GO:0043683 GO:0046903

Consensus prediction of GO terms

Molecular Function	GO:0005052	GO:0009055	GO:0008022	GO:0048365	GO:0016175
GO-Score	0.07	0.06	0.06	0.06	0.06
Biological Processes	GO:0051436	GO:0031145	GO:0051301	GO:0008283	GO:0070979	GO:0016560	GO:0051437	GO:0042073	GO:0007088	GO:0042384	GO:0042554	GO:0002479	GO:0045454	GO:0045730	GO:0045087	GO:0055114	GO:0006968	GO:0048010
GO-Score	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.06	0.06	0.06	0.06	0.06	0.06	0.06	0.06
Cellular Component	GO:0016021	GO:0044444
GO-Score	0.86	0.36

(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 Rv1761c

[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]