I-TASSER results

Input Sequence in FASTA format

>protein (141 residues)
MSAGPAIEVAVAFVWLGMVVAISFLEAPLKFRAAGVTLQIGLGIGRLVFRALNTVEVGFA
LVILAIVVVGSTPARIAAAFSVALAALAVQLIAVRPRLTRRSNQVLAGLQAPRSRGHHIY
VGLEIVKVVALLVAGILLLNG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MSAGPAIEVAVAFVWLGMVVAISFLEAPLKFRAAGVTLQIGLGIGRLVFRALNTVEVGFALVILAIVVVGSTPARIAAAFSVALAALAVQLIAVRPRLTRRSNQVLAGLQAPRSRGHHIYVGLEIVKVVALLVAGILLLNG
Prediction	CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHC
Conf.Score	985789999999999999999998766665448998744554654777999999999999999999997688865789899999999999999975768999999989999998356789999999999999999999859
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MSAGPAIEVAVAFVWLGMVVAISFLEAPLKFRAAGVTLQIGLGIGRLVFRALNTVEVGFALVILAIVVVGSTPARIAAAFSVALAALAVQLIAVRPRLTRRSNQVLAGLQAPRSRGHHIYVGLEIVKVVALLVAGILLLNG
Prediction	744333130003332323033023210203141471423201401331131023101320331121002244533121012222322322332032303420421253564541310010011132213013222233258
	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

CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCEEHCCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHC
MSAGPAIEVAVAFVWLGMVVAISFLEAPLKFRAAGVTLQIGLGIGRLVFRALNTVEVGFALVILAIVVVGSTPARIAAAFSVALAALAVQLIAVRPRLTRRSNQVLAGLQAPRSRGHHIYVGLEIVKVVALLVAGILLLNG

4or2A

0.13

0.12

0.94

0.76

MUSTER

LEWNIESIIAIAFSCLGILVTLFVTLIFVLYR----DTP----VVKSSSRELCYIILAGIFLGYVCPFTLIAKPTTTSCYLQRLLVGLSSAMCYSALVTKTNRIARILARKPRFSAWAQVIIASILISVQLTLVVTLIIME

5tj5D

0.10

1.00

0.74

dPPAS

FFGFAGCAAAMVLSCLGAAIGTAKSGIGIAGIGTFKPELIMKSLIPVVMSGILAIYGLVVAVLIAGNLSPTEDYFMHLSCGLCVGFACLSSGYAIGMVGDVGVRKYMHQPRLFVGIVLILIFSEVLGLYGMIVALILNTRG

4tq3A2

0.09

0.08

0.88

0.82

wdPPAS

VPIAIYPAAFFLAATFYIPTAVSDYEFDKKA---GLNTPVFFG-PERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRW------------DGEKVSPNLILTPFGIISALFIAYGFAVISV-

5tj5D

0.16

0.15

0.95

0.92

wMUSTER

F-AGCAAAMVLSCLGAAIGTAKSGIGIA---FKPELIMKS---LIPVVMSGILAIYGLVVAVLIAGNLSPTEDYTLFNGFMHLSCGLCVGFACLSSGYMVGDVGVRKYMHQPRLGIVLILIFSEVLGLYGMIVALILNTRG

5ejrA3

0.20

0.16

0.77

0.85

wPPAS

LDDVNKILD--EHLWTD---DICFELTYCQIRDEWM----GL------YTNVNEKDSSIIAAILIQLLYPNQSK------------LVLTKEVVRQVL----DQILNSQNIK-SMSQIFELTPEYLKLMFINLIGSK-LFG

4tq3A2

0.08

0.07

0.89

1.04

dPPAS2

VPIAIYPAAFFLAATFYIPTAVSDYEFDKKA---GLNTPVFFG-PERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRW------------DGEKNVSPNLILTPFGIISALFIAYGFAVISV

5tj5D

0.16

0.97

0.90

PPAS

F-AGCAAAMVLSCLGAAIGTAKSGIGIAIGTFKPEL---IMKSLIPVVMSGILAIYGLVVAVLIAGNLSPTEDYTLFNGFMHLSCGLCVGFACLSSGYMVGDVGVRKYMHQPRVGIVLILIFSEVLGLYGMIVALILNTRG

2wjaA

0.12

0.11

0.92

0.71

Env-PPAS

SHMAKLMFDSILVICTGNICRSPIGERLLRRLLPSKKINSA-GVGALVESAIRVLKGHRGTKFTSALARQYD------LLLVMEYSHLEQISRIAPEARGKTMLFGHWKEIPDP----YRMDEAFDSVYQLLEQASKRWAE

4xydA

0.15

0.14

0.94

0.76

MUSTER

IHSPLLAYLQLAIMVLGTLGVVVTYLFNL-LGKEGREF---LEQPVWVKMGIVVAALIFMYNISMTVLQGRKTAITNVLLLGLWGLTLLFLFAFYNPSNLALDKMYWWY-----VVHLWVEGTWELVMASVLAFLMLKLTG

4tq3A2

0.07

0.06

0.90

0.73

dPPAS

VPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFG---PERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRW-----------DGEKLNVSPNLILTPFGIISALFIAYGFAVISV

(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=-2.04

Estimated TM-score = 0.47±0.15

Estimated RMSD = 9.1±4.6Å

Download Model 2

C-score=-1.96

Download Model 3

C-score=-3.43

Download Model 4

C-score=-5.00

Download Model 5

C-score=-2.83

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	2cydA	0.746	2.85	0.101	0.986
2	5tj5D	0.741	2.89	0.154	0.965
3	3j9tY	0.735	2.82	0.131	0.972
4	4u5aA	0.730	2.78	0.044	0.950
5	5tj5B	0.715	2.62	0.116	0.915
6	3ripA2	0.703	3.24	0.065	0.972
7	4xydA	0.694	3.20	0.037	0.957
8	4bemJ	0.693	3.27	0.130	0.979
9	3ayfA	0.679	3.49	0.036	0.972
10	3o0rB3	0.675	3.22	0.075	0.950

(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	0.12	5	3g3nA	MG	Rep, Mult	26,56
2	0.10	4	1m56A	CA	Rep, Mult	23,27,43,44,45
3	0.05	2	3v5uA	MYS	Rep, Mult	37,40,106
4	0.03	1	3dtuC	DXC	Rep, Mult	56,59,60,63,83,86
5	0.02	1	3dtuC	DMU	Rep, Mult	49,52,53,56
6	0.02	1	3rbmD	B73	Rep, Mult	48,52
7	0.02	1	3omnC	TRD	Rep, Mult	54,128,131,135
8	0.02	1	3mk7A	CA	Rep, Mult	85,87,91,131
9	0.02	1	1iw7P	MG	Rep, Mult	40,42
10	0.02	1	3omiC	TRD	Rep, Mult	88,91,95
11	0.02	1	2x2vH	DPV	Rep, Mult	14,22
12	0.02	1	2rh1A	CLR	Rep, Mult	64,87

	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	0.257	2bl2A	0.745	2.85	0.101	0.986	3.6.3.14	17,52,58
2	0.242	2h8aA	0.571	2.95	0.073	0.766	2.5.1.18	18,52,61,92,123
3	0.060	1eulA	0.590	3.88	0.098	0.922	3.6.3.8	NA
4	0.060	1k04A	0.535	2.88	0.078	0.723	2.7.10.2	93
5	0.060	3b8cB	0.606	3.87	0.081	0.915	3.6.3.6	NA
6	0.060	1jswB	0.534	3.98	0.071	0.801	4.3.1.1	NA
7	0.060	3a1cB	0.324	5.16	0.050	0.596	3.6.3.-	17,85
8	0.060	3b8eA	0.630	3.46	0.102	0.915	3.6.3.9	NA
9	0.060	1z8lA	0.592	3.66	0.063	0.901	3.4.17.21	56
10	0.060	2ohyB	0.539	4.03	0.066	0.823	5.4.3.6	NA
11	0.060	1fftA	0.598	3.94	0.098	0.936	1.10.3.-	NA
12	0.060	3dwwA	0.594	3.27	0.067	0.851	5.3.99.3	NA
13	0.060	2z1qB	0.551	3.99	0.079	0.823	1.3.99.3	NA
14	0.060	2occN	0.600	3.87	0.053	0.922	1.9.3.1	118
15	0.060	3b8cA	0.606	3.87	0.081	0.915	3.6.3.6	NA
16	0.060	2nyfA	0.545	4.15	0.038	0.865	4.3.1.5	52
17	0.060	2pnoL	0.614	2.97	0.098	0.830	4.4.1.20	55,132
18	0.060	2o6yA	0.537	4.13	0.070	0.844	4.3.1.-	NA
19	0.060	2ebaA	0.549	3.92	0.065	0.816	1.3.99.7	NA
20	0.060	1w27A	0.553	4.20	0.080	0.858	4.3.1.24	NA
21	0.060	1mo7A	0.303	5.46	0.038	0.575	3.6.3.9	51

(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	0.31	0.722	2.81	0.14	0.97	3j9tR	GO:0000220 GO:0005773 GO:0005774 GO:0006623 GO:0006810 GO:0006811 GO:0006878 GO:0006879 GO:0006897 GO:0007033 GO:0007035 GO:0015078 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0033179 GO:0046961
1	0.27	0.365	2.88	0.14	0.47	2wieA	GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
2	0.24	0.693	3.27	0.13	0.98	4bemJ	GO:0005886 GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0033177 GO:0045263
3	0.23	0.738	2.91	0.10	0.99	3aouA	GO:0005886 GO:0006810 GO:0006811 GO:0006814 GO:0015078 GO:0015991 GO:0016020 GO:0016021 GO:0033177 GO:0033179
4	0.15	0.402	2.32	0.04	0.48	5araJ	GO:0005739 GO:0005743 GO:0005753 GO:0006810 GO:0006811 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0031966 GO:0033177 GO:0045263
5	0.14	0.673	3.28	0.08	0.96	3o0rB	GO:0004129 GO:0005506 GO:0005886 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0019333 GO:0020037 GO:0046872 GO:0055114 GO:0070469 GO:1902600
6	0.12	0.673	3.30	0.07	0.94	3ripA	GO:0000226 GO:0000922 GO:0000923 GO:0000930 GO:0005200 GO:0005737 GO:0005813 GO:0005815 GO:0005816 GO:0005829 GO:0005856 GO:0005874 GO:0006461 GO:0007020 GO:0007126 GO:0008274 GO:0015630 GO:0016020 GO:0031122 GO:0043015 GO:0044732 GO:0051011 GO:0051298 GO:0051415 GO:0055037 GO:0090307
7	0.11	0.418	2.27	0.19	0.50	5garO	GO:0015078 GO:0015991 GO:0016020 GO:0016021 GO:0033177 GO:0033179
8	0.10	0.694	3.20	0.04	0.96	4xydA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0020037 GO:0055114 GO:0070469 GO:1902600
9	0.10	0.414	1.95	0.10	0.48	3v3cA	GO:0006754 GO:0006810 GO:0006811 GO:0008289 GO:0009507 GO:0009535 GO:0009536 GO:0009579 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
10	0.09	0.612	3.87	0.07	0.93	2yevA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0006119 GO:0006810 GO:0006811 GO:0009055 GO:0009060 GO:0015002 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0020037 GO:0022900 GO:0022904 GO:0046872 GO:0055114 GO:0070469 GO:1902600
11	0.08	0.679	3.49	0.04	0.97	3ayfA	GO:0004129 GO:0005506 GO:0009055 GO:0009060 GO:0016020 GO:0016021 GO:0020037 GO:0046872 GO:0055114 GO:1902600
12	0.07	0.365	2.72	0.10	0.48	4b2qJ	GO:0000276 GO:0005739 GO:0005743 GO:0005758 GO:0005829 GO:0006626 GO:0006810 GO:0006811 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016887 GO:0031966 GO:0033177 GO:0045263 GO:0046933
13	0.07	0.658	3.64	0.12	0.97	5djqA	GO:0004129 GO:0005506 GO:0005507 GO:0005886 GO:0005887 GO:0006119 GO:0009055 GO:0009060 GO:0015078 GO:0015990 GO:0015992 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0019411 GO:0019646 GO:0019825 GO:0020037 GO:0045154 GO:0045278 GO:0046872 GO:0055114 GO:0070069 GO:0070469 GO:0070470 GO:1902600
14	0.07	0.543	4.53	0.03	0.91	5flzB	GO:0000226 GO:0000922 GO:0000923 GO:0000928 GO:0005200 GO:0005634 GO:0005737 GO:0005813 GO:0005815 GO:0005816 GO:0005822 GO:0005824 GO:0005856 GO:0005874 GO:0007020 GO:0007126 GO:0030472 GO:0031122 GO:0043015 GO:0051011 GO:0051298 GO:0051415 GO:0090307
15	0.06	0.389	4.81	0.09	0.66	4aq4A	GO:0001407 GO:0005215 GO:0006810 GO:0015794 GO:0030288 GO:0042597
16	0.06	0.393	2.22	0.07	0.48	2wgmA	GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0006814 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263
17	0.06	0.370	2.11	0.13	0.44	4bemA	GO:0005886 GO:0006810 GO:0006811 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0033177 GO:0045263
18	0.06	0.397	2.17	0.07	0.48	3zk1A	GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0008289 GO:0015078 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0033177 GO:0045263

Consensus prediction of GO terms

Molecular Function	GO:0046961
GO-Score	0.31
Biological Processes	GO:0015991	GO:0015986	GO:0030001	GO:0006623	GO:0007033	GO:0006879	GO:0007035	GO:0006897	GO:0006878
GO-Score	0.75	0.53	0.46	0.31	0.31	0.31	0.31	0.31	0.31
Cellular Component	GO:0016021	GO:0045263	GO:0005886	GO:0000220
GO-Score	0.75	0.53	0.41	0.31

(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 Rv2620c

[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]