I-TASSER results

Input Sequence in FASTA format

>protein (133 residues)
MVATVLYFLVGAAVLVAGFLMVNLLTPGDLRRLVFIDRRPNAVVLAATMYVALAIVTIAA
IYASSNQLAQGLIGVAVYGIVGVALQGVALVILEIAVPGRFREHIDAPALHPAVFATAVM
LLAVAGVIAAALS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MVATVLYFLVGAAVLVAGFLMVNLLTPGDLRRLVFIDRRPNAVVLAATMYVALAIVTIAAIYASSNQLAQGLIGVAVYGIVGVALQGVALVILEIAVPGRFREHIDAPALHPAVFATAVMLLAVAGVIAAALS
Prediction	HHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHCCCCCCEEHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHC
Conf.Score	8899999999999999999999856899756655545998635556667899999999988867758999999999999999999999999998756886777764799985788999999999999976439
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MVATVLYFLVGAAVLVAGFLMVNLLTPGDLRRLVFIDRRPNAVVLAATMYVALAIVTIAAIYASSNQLAQGLIGVAVYGIVGVALQGVALVILEIAVPGRFREHIDAPALHPAVFATAVMLLAVAGVIAAALS
Prediction	4300323333133133333331100122403410345534200000013332313110001113444003000203231331332113033302112224024104576132101020213333131201037
	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

HHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHCCCCCCEEHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHC
MVATVLYFLVGAAVLVAGFLMVNLLTPGDLRRLVFIDRRPNAVVLAATMYVALAIVTIAAIYASSNQLAQGLIGVAVYGIVGVALQGVALVILEIAVPGRFREHIDAPALHPAVFATAVMLLAVAGVIAAALS

3jbrE

0.16

0.15

0.92

1.19

dPPAS2

VRVTLFCILVGIVLAMTAVVS------DHSEFTTQKEYSISAAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMIYYYSWSFACACAAFVLLFLGGISLLLFS

5x5yG1

0.13

0.11

0.83

1.07

dPPAS2

VFVAILAVLGVILGLALLFAFIDELN----------DISASYGIGDALRFIFLTAPRRAYDML---PMAALIGCLVGLGTLASNSELTIMRAA----GVSLSRIVW------AVMKPMLVLMLAGILVGEYVA

3jbrE

0.17

0.16

0.92

0.93

MUSTER

VRVTLFCILVGIVLAMTAVVS------DHWAVLEFTTQKEYSISAAAISVFSLGFLIMGTICALRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMIYYYSWSFACACAAFVLLFLGGISLLLFS

3jbrE

0.16

0.15

0.92

0.75

dPPAS

VRVTLFCILVGIVLAMTAVVS------DHSEFTTQKEYSISAAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMIYYYSWSFACACAAFVLLFLGGISLLLFS

3jbrE

0.18

0.15

0.84

0.83

wdPPAS

VRVTLFCILVGIVLAMTAVV----------EFTTQKEYSISAAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMI-------ACACAAFVLLFLGGISLLLFS

3jbrE

0.18

0.17

0.92

0.97

wMUSTER

VRVTLFCILVGIVLAMTAVVS--VLSEFTTQKEYSIS----AAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMIYYYSWSFACACAAFVLLFLGGISLLLFS

3jbrE

0.18

0.15

0.86

0.88

wPPAS

VRVTLFCILVGIVLAMTAVV-------DH-EFTTQKEYSISAAAISVFSLGFLIMGTICALMAFRKKRDYLLRPASMFYVFAGLCLFVSLEVMRQS----VKRMI-------ACACAAFVLLFLGGISLLLFS

4hzuS

0.14

0.12

0.86

1.06

dPPAS2

YTSAILYRRMGLLVGGASGFLIDILTGY----PVWC--------LFSLVIHGTQGLVVGWLLPRHHK---GIRSMLLPLLVGSLVMVIGYCLATTLLFGWPAGLASI----FGNVVQVGFGAGVTLSIVGPLT

5x5yG1

0.12

0.11

0.91

0.93

PPAS

VFVAILAVLGVILGLALLFAFIDELSASGIGDALRF-----FLTAPRRAYDMLPMAALIGCLVGLGTLASNSELTIMRAA-GVSLSRIVWAVMKPMLVLMLAGILV------GEYVAPWTENIAQSGRALAQG

3hpvA2

0.14

0.13

0.90

0.75

Env-PPAS

LYGPNIAEVQKIFTEVLGFYLVELSPDGDSDMGIWLSCSHKVAFVEYPEKGKLHHCSFL--LESWEQVLRAGDIMSMNEVIGPVTRGCTIYAWD---PSGNGGYHPYPDYEPLSWT--YDNFAQG------LD

(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=-0.58

Estimated TM-score = 0.64±0.13

Estimated RMSD = 5.7±3.6Å

Download Model 2

C-score=-3.98

Download Model 3

C-score=-4.51

Download Model 4

C-score=-5.00

Download Model 5

C-score=-5.00

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	3jbrE	0.852	1.89	0.157	0.932
2	3x29A	0.810	2.46	0.118	0.940
3	4p79A	0.796	2.55	0.095	0.947
4	5b2gA	0.786	2.50	0.128	0.925
5	4o5jA1	0.759	2.87	0.099	0.977
6	1tt9A	0.733	2.45	0.131	0.917
7	4zh0A1	0.732	2.83	0.070	0.955
8	1qoyA	0.726	2.79	0.039	0.970
9	3myrB	0.725	2.50	0.040	0.925
10	5lp2B	0.723	2.98	0.054	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	0.33	46	2htnG	HEM	Rep, Mult	47,50,51,54,73,77,80,81,83
2	0.04	5	4e00A	0F1	Rep, Mult	8,12,43,77,80,81,120,123,124
3	0.02	2	4ryoA	MPG	Rep, Mult	52,68,75
4	0.02	3	1brrB	ARC	Rep, Mult	38,39,42,46,78,79,82
5	0.01	1	2a58B	RBF	Rep, Mult	92,93,111,118
6	0.01	1	3qbmA	MG	Rep, Mult	61,64
7	0.01	1	4e9uA	MG	Rep, Mult	30,37
8	0.01	1	2hg9L	PC7	Rep, Mult	27,78
9	0.01	1	1kyyA	INI	Rep, Mult	92,93
10	0.01	1	2np5A	NDS	Rep, Mult	106,107,108,109,110
11	0.01	1	2h8pC	GOA	Rep, Mult	71,78
12	0.01	2	1cc1L	H2S	Rep, Mult	44,46,47,80,83
13	0.01	1	2e75G	OPC	Rep, Mult	68,72
14	0.01	1	2o01B	CLA	Rep, Mult	26,27
15	0.01	1	3b6aD	ZCT	Rep, Mult	85,86
16	0.01	1	2wpnB	SBY	Rep, Mult	13,16,48,51,52
17	0.01	2	1y8nA	RED	Rep, Mult	21,28,37,38

	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	0.220	3eabA	0.494	2.63	0.047	0.624	3.6.4.3	NA
2	0.066	1q0mD	0.526	2.39	0.085	0.647	1.15.1.1	NA
3	0.066	3g4xA	0.524	2.42	0.064	0.647	1.15.1.1	6
4	0.060	3e04D	0.636	3.82	0.062	0.970	4.2.1.2	52
5	0.060	1yrqI	0.696	2.83	0.056	0.932	1.12.2.1	129
6	0.060	2fonB	0.649	3.49	0.062	0.970	1.3.3.6	NA
7	0.060	1udyA	0.644	3.18	0.083	0.887	1.3.99.3	NA
8	0.060	3iam4	0.650	2.90	0.060	0.872	1.6.99.5	114
9	0.060	1ukwA	0.654	3.09	0.050	0.887	1.3.99.3	NA
10	0.060	1w07B	0.658	3.40	0.070	0.962	1.3.3.6	NA
11	0.060	1bucA	0.643	3.16	0.092	0.887	1.3.99.2	NA
12	0.060	1t9gC	0.653	3.09	0.075	0.887	1.3.99.3	NA
13	0.060	2jifA	0.646	3.13	0.108	0.887	1.3.99.-	NA
14	0.060	2frvD	0.703	2.75	0.088	0.932	1.12.2.1	18,25
15	0.060	1ivhA	0.636	3.25	0.075	0.887	1.3.99.10	47
16	0.060	2o6yA	0.551	3.55	0.072	0.774	4.3.1.-	NA
17	0.060	3djlA	0.659	3.16	0.081	0.932	1.3.99.-	NA
18	0.060	3d2rB	0.670	3.00	0.067	0.895	2.7.11.2	NA
19	0.060	2ebaA	0.635	3.21	0.100	0.887	1.3.99.7	17
20	0.060	3crlB	0.665	3.23	0.049	0.917	2.7.11.2	90,92
21	0.060	2wpnB	0.695	2.78	0.032	0.925	1.12.7.2	122
22	0.060	1h2rL	0.683	2.97	0.099	0.902	1.12.2.1	8,12,46,53,89

(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	0.33	0.833	2.64	0.09	0.99	4p79A	GO:0005198 GO:0005886 GO:0005923 GO:0006810 GO:0006811 GO:0016020 GO:0016021 GO:0016328 GO:0016338 GO:0030054 GO:0042802
1	0.33	0.852	1.89	0.16	0.93	3jbrE	GO:0005244 GO:0005245 GO:0005262 GO:0005622 GO:0005891 GO:0006810 GO:0006811 GO:0006816 GO:0016020 GO:0016021 GO:0034765 GO:0070296 GO:0070588
2	0.26	0.810	2.46	0.12	0.94	3x29A	GO:0005198 GO:0005634 GO:0005737 GO:0005886 GO:0005923 GO:0016020 GO:0016021 GO:0016323 GO:0016338 GO:0019227 GO:0030054 GO:0042802 GO:0043296 GO:0043297
3	0.22	0.709	2.75	0.08	0.93	1e3dB	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0055114
4	0.16	0.726	2.79	0.04	0.97	1qoyA	GO:0005576 GO:0009405 GO:0016020 GO:0016021 GO:0019835 GO:0020002 GO:0033644 GO:0042597 GO:0042802 GO:0044179 GO:0044532 GO:0051715
5	0.12	0.695	2.78	0.03	0.92	2wpnB	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0051536 GO:0051539 GO:0055114
6	0.12	0.704	2.80	0.06	0.93	3curH	GO:0008901 GO:0016151 GO:0016491 GO:0042597 GO:0046872 GO:0047806 GO:0055114
7	0.11	0.626	3.28	0.11	0.89	4ci0A	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0050454 GO:0050660 GO:0051536 GO:0055114
8	0.10	0.696	3.03	0.13	0.95	2pfdA	GO:0000139 GO:0003824 GO:0005542 GO:0005737 GO:0005783 GO:0005793 GO:0005794 GO:0005814 GO:0005829 GO:0005856 GO:0006547 GO:0007010 GO:0008017 GO:0008152 GO:0016740 GO:0016829 GO:0019215 GO:0019556 GO:0019557 GO:0030407 GO:0030409 GO:0030412 GO:0030868 GO:0035999 GO:0044237 GO:0070062
9	0.10	0.461	2.56	0.09	0.56	3p30A
10	0.07	0.702	3.31	0.04	0.94	4iubL	GO:0005886 GO:0008901 GO:0016020 GO:0016151 GO:0016491 GO:0033748 GO:0046872 GO:0055114
11	0.07	0.666	3.22	0.14	0.93	4c3oA	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0055114
12	0.07	0.695	3.26	0.06	0.97	5a4mL	GO:0005886 GO:0006113 GO:0008901 GO:0009055 GO:0009061 GO:0016020 GO:0016151 GO:0016491 GO:0030288 GO:0033748 GO:0044569 GO:0046872 GO:0055114
13	0.07	0.684	3.43	0.09	0.95	3ayxA	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0055114
14	0.07	0.654	3.15	0.05	0.86	2xraA	GO:0000139 GO:0002223 GO:0005198 GO:0005789 GO:0005829 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019058 GO:0019062 GO:0019064 GO:0019068 GO:0019082 GO:0020002 GO:0030260 GO:0030683 GO:0033644 GO:0039654 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036 GO:0075509 GO:0075512 GO:0090527 GO:1903905 GO:1903908 GO:1903911
15	0.07	0.698	2.77	0.04	0.92	4kl8L	GO:0008901 GO:0016151 GO:0016491 GO:0046872 GO:0051536 GO:0051539 GO:0055114
16	0.07	0.669	3.23	0.07	0.95	5aa5C	GO:0016151
17	0.07	0.701	2.77	0.09	0.93	1frvB	GO:0008901 GO:0016151 GO:0016491 GO:0042597 GO:0046872 GO:0047806 GO:0055114
18	0.07	0.512	3.42	0.06	0.70	3iykA	GO:0005198 GO:0019028
19	0.07	0.682	2.98	0.10	0.90	1h2aL	GO:0008901 GO:0016151 GO:0016491 GO:0042597 GO:0046872 GO:0047806 GO:0055114
20	0.07	0.469	4.02	0.06	0.75	1wgzA	GO:0004180 GO:0004181 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0042802	GO:0005198	GO:0046914	GO:0016699	GO:0005245
GO-Score	0.58	0.51	0.44	0.44	0.33
Biological Processes	GO:0098870	GO:0007043	GO:0019226	GO:0016338	GO:0044710	GO:0070296	GO:0070588	GO:0034765	GO:0031640	GO:0044764	GO:0044531	GO:0042981	GO:0019835
GO-Score	0.52	0.52	0.52	0.51	0.44	0.33	0.33	0.33	0.32	0.32	0.32	0.32	0.32
Cellular Component	GO:0043231	GO:0098590	GO:0005923	GO:0016328	GO:0005891	GO:0044218	GO:0033643
GO-Score	0.52	0.52	0.51	0.33	0.33	0.32	0.32

(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 Rv2600

[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]