I-TASSER results

Input Sequence in FASTA format

>protein (77 residues)
MVWSVQPEAVLASAAAESAISAETEAAAAGAAPALLSTTPMGGDPDSAMFSAALNACGAS
YLGVVAEHASQRGLFAG

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MVWSVQPEAVLASAAAESAISAETEAAAAGAAPALLSTTPMGGDPDSAMFSAALNACGASYLGVVAEHASQRGLFAG
Prediction	CCEHCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCEHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Conf.Score	95554655666777777888888888875588644445689999589999999998646655667788888765579
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MVWSVQPEAVLASAAAESAISAETEAAAAGAAPALLSTTPMGGDPDSAMFSAALNACGASYLGVVAEHASQRGLFAG
Prediction	64342444333444334431444344444443321322233364444321322144344420220253246444368
	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

CCEHCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCEHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
MVWSVQPEAVLASAAAESAISAETEAAAAGAAPALLSTTPMGGDPDSAMFSAALNACGASYLGVVAEHASQRGLFAG

2g38C

0.25

0.23

0.92

0.93

MUSTER

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAG

2g38C

0.24

0.22

0.92

0.76

dPPAS

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAH

2g38C

0.24

0.22

0.92

0.97

wdPPAS

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAH

2g38C

0.25

0.23

0.92

0.98

wMUSTER

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAG

2g38C

0.25

0.23

0.92

0.91

wPPAS

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAG

2g38C

0.24

0.22

0.92

0.82

dPPAS2

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAH

2g38C

0.25

0.23

0.92

0.97

PPAS

------PEALTVAATEVRRIRDRAIQSDAQVAPMTTAVRPPAADLVSEKAATFLVEYARKYRQTIAAAAVVLEEFAG

3iz5D3

0.27

0.21

0.77

0.78

Env-PPAS

MATLAEAARIKKLDSKRTKLSPEEAAKVKAAGKAWYKT--MISDSDYAEFD---NF--SKWLG-VTQ----------

4knhA3

0.18

0.17

0.95

0.81

MUSTER

--KKFIPRCMEAMKGVRSMLQCMADKANARNMLQQASLVRPLDNQETLDFSRLSLVEQHECLASILHAAVQRH-HA-

4i0xA

0.11

0.10

0.91

0.58

dPPAS

-------DEVGALSKFAASLADQMRAGSNSLDQSLFGVWKGSAADAYRSGWDEMQDGATKVWNALTDIASTLGSNAA

(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=-0.60

Estimated TM-score = 0.64±0.13

Estimated RMSD = 4.6±3.0Å

Download Model 2

C-score=-3.12

Download Model 3

C-score=-4.51

Download Model 4

C-score=-2.84

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	2g38C	0.902	0.49	0.225	0.922
2	3zrwA	0.763	2.13	0.070	0.909
3	2p7nA	0.755	2.31	0.104	0.948
4	3na7A1	0.754	2.00	0.039	0.935
5	4wheA	0.751	2.33	0.065	1.000
6	3kbuB	0.747	2.14	0.120	0.974
7	3u0cA	0.741	1.80	0.053	0.922
8	2v0oA	0.739	1.88	0.067	0.909
9	3hhmB2	0.735	2.25	0.013	0.948
10	2gd5D	0.732	2.03	0.081	0.909

(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	128	3bknC	HEM	Rep, Mult	25,28,29,32,59,63,66,67,69,70
2	0.08	69	4mbeE	III	Rep, Mult	47,50,51,54,55,57,58,61
3	0.06	37	4m70Q	III	Rep, Mult	28,31,32,35,53,54,58,61,62,65,72
4	0.05	40	4pbuX	CLA	Rep, Mult	55,56,59,60,62
5	0.05	43	3wmo8	BCL	Rep, Mult	60,61,64,65,68,72
6	0.04	31	2dyrB	TGL	Rep, Mult	68,71,72,75,76
7	0.03	24	2y00A	Y01	Rep, Mult	47,48,51,52
8	0.03	26	3w8vA	TYZ	Rep, Mult	46,47,48,49
9	0.03	29	1tkoA	FE	Rep, Mult	65,66,69
10	0.02	16	1aijL	BPH	Rep, Mult	56,59,60,63,64
11	0.02	14	4i7zC	III	Rep, Mult	55,58,59,62,63,66
12	0.00	1	2frdB	NAP	Rep, Mult	4,6
13	0.00	3	1zw01	III	Rep, Mult	9,13,14,16,17,20,21,24,27,28,30,31,34,54,57,60,61,68,71,74,75
14	0.00	2	3mylX	POP	Rep, Mult	17,18,19,22,23,24,72
15	0.00	1	3t7dB	MG	Rep, Mult	23,37
16	0.00	2	2ivbA	AZI	Rep, Mult	74,76,77
17	0.00	1	2quvA	PO4	Rep, Mult	40,42,43,70,72

	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	0.164	1urfA	0.513	2.56	0.049	0.792	2.7.11.13	22
2	0.146	1joyA	0.571	2.29	0.066	0.766	2.7.13.3	19
3	0.146	1wu0A	0.615	2.19	0.062	0.844	3.6.3.14	NA
4	0.121	2w5jA	0.610	2.39	0.121	0.857	3.6.3.14	NA
5	0.102	1a91A	0.630	2.28	0.088	0.883	3.6.3.14	NA
6	0.060	2pfdB	0.686	2.29	0.118	0.935	2.1.2.5,4.3.1.4	19,27,29
7	0.060	1qd1B	0.350	4.10	0.086	0.636	2.1.2.5,4.3.1.4	NA
8	0.060	1sc7A	0.638	2.67	0.056	0.922	5.99.1.2	NA
9	0.060	1k62B	0.671	2.47	0.013	0.935	4.3.2.1	NA
10	0.060	3kb9A	0.689	2.83	0.079	0.909	4.2.3.37	NA
11	0.060	1w27A	0.640	2.81	0.099	0.896	4.3.1.24	NA
12	0.060	2inrA	0.627	2.98	0.027	0.935	5.99.1.-	NA
13	0.060	1cxzB	0.674	2.49	0.056	0.935	2.7.11.13	31
14	0.060	2ohyB	0.642	2.88	0.071	0.883	5.4.3.6	NA
15	0.060	3e08A	0.632	2.16	0.082	0.818	1.13.11.11	NA
16	0.060	3g61A	0.669	2.25	0.014	0.896	3.6.3.44	NA
17	0.060	2epoB	0.630	2.15	0.056	0.805	3.2.1.52	NA
18	0.060	3lssB	0.638	2.46	0.080	0.909	6.1.1.11	69,72
19	0.060	2b5uA	0.636	2.54	0.040	0.922	3.1.-.-	NA
20	0.060	3ilwA	0.648	3.06	0.107	0.922	5.99.1.3	NA
21	0.060	2epoA	0.627	2.16	0.056	0.805	3.2.1.52	NA
22	0.060	1clqA	0.685	2.90	0.105	0.987	2.7.7.7	62
23	0.060	1y2mB	0.643	2.75	0.099	0.896	4.3.1.24	NA
24	0.060	2dq3A	0.645	2.65	0.041	0.896	6.1.1.11	25,30

(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	0.39	0.871	0.89	0.24	0.94	4kxrA	GO:0005576 GO:0009405
1	0.34	0.751	2.33	0.07	1.00	4wheA	GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0009271 GO:0009408 GO:0016020 GO:0031234 GO:0042802 GO:0043433 GO:0060187
2	0.26	0.685	2.57	0.09	0.96	3zx6A	GO:0004871 GO:0004888 GO:0005886 GO:0005887 GO:0006935 GO:0007165 GO:0016020 GO:0016021 GO:0043200 GO:0043424 GO:0046872 GO:0048870
3	0.21	0.615	2.67	0.03	0.86	2j0oA	GO:0005576 GO:0009405
4	0.20	0.617	2.51	0.04	0.87	3cp1A	GO:0005198 GO:0019031
5	0.19	0.703	2.65	0.07	0.96	4ctiD	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004721 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0005887 GO:0006470 GO:0007165 GO:0009898 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0046777 GO:0047484
6	0.17	0.662	2.39	0.14	0.92	3f31B	GO:0000165 GO:0003779 GO:0005088 GO:0005200 GO:0005509 GO:0005516 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005913 GO:0005938 GO:0006888 GO:0007411 GO:0008091 GO:0015630 GO:0016020 GO:0019905 GO:0031532 GO:0032403 GO:0043231 GO:0043234 GO:0043547 GO:0046872 GO:0047485 GO:0051693 GO:0070062 GO:0098609 GO:0098641 GO:1903561
7	0.16	0.645	2.79	0.10	0.87	2izpA	GO:0005576 GO:0009405
8	0.14	0.645	2.52	0.04	0.94	3edvA	GO:0000165 GO:0000281 GO:0003779 GO:0005088 GO:0005200 GO:0005516 GO:0005543 GO:0005634 GO:0005730 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005913 GO:0006888 GO:0007009 GO:0007182 GO:0007184 GO:0007411 GO:0008091 GO:0014731 GO:0016020 GO:0030506 GO:0030673 GO:0030863 GO:0031430 GO:0032437 GO:0043001 GO:0043547 GO:0044822 GO:0051020 GO:0051693 GO:0070062 GO:0071709 GO:0072661 GO:0097481 GO:0098609 GO:0098641 GO:1900042 GO:1903076 GO:1903078
9	0.14	0.550	2.73	0.07	0.86	3p30A
10	0.13	0.755	2.31	0.10	0.95	2p7nA	GO:0009405
11	0.12	0.675	2.76	0.07	0.91	3zqeB	GO:0005576 GO:0006810 GO:0008565 GO:0009405 GO:0015031
12	0.11	0.655	2.19	0.09	0.88	3wfvA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
13	0.11	0.658	2.40	0.08	0.86	2spcA	GO:0002168 GO:0003779 GO:0005509 GO:0005516 GO:0005737 GO:0005794 GO:0005811 GO:0005856 GO:0005886 GO:0005938 GO:0007009 GO:0007026 GO:0007274 GO:0007293 GO:0007294 GO:0007308 GO:0007417 GO:0008017 GO:0008091 GO:0008092 GO:0008302 GO:0008360 GO:0016199 GO:0016323 GO:0016337 GO:0030707 GO:0030721 GO:0030727 GO:0031594 GO:0042062 GO:0045169 GO:0045170 GO:0045478 GO:0046872 GO:0048134 GO:0048790 GO:0050807 GO:0051693 GO:0060429
14	0.11	0.641	2.48	0.07	0.92	2jaaA	GO:0005576 GO:0009405
15	0.11	0.582	2.85	0.04	0.94	1qbzA	GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0020002 GO:0033644 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036
16	0.09	0.574	2.71	0.06	0.88	4bivA	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0043708 GO:0046777
17	0.08	0.658	2.66	0.03	0.88	4bizD	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0043708 GO:0046777
18	0.08	0.631	2.41	0.03	0.90	1owaA	GO:0000165 GO:0002260 GO:0003779 GO:0005088 GO:0005200 GO:0005509 GO:0005737 GO:0005829 GO:0005856 GO:0005938 GO:0006779 GO:0006888 GO:0007009 GO:0007015 GO:0007411 GO:0008091 GO:0008360 GO:0014731 GO:0015629 GO:0016020 GO:0030036 GO:0030097 GO:0030863 GO:0031235 GO:0032092 GO:0032437 GO:0042102 GO:0043547 GO:0046872 GO:0046982 GO:0051015 GO:0051693
19	0.07	0.640	2.30	0.09	0.90	1qsdA	GO:0005737 GO:0005856 GO:0005874 GO:0007021 GO:0007023 GO:0015631 GO:0048487
20	0.07	0.643	2.58	0.08	0.96	1u4qA	GO:0003779 GO:0005509 GO:0005516 GO:0005737 GO:0005856 GO:0005938 GO:0046872 GO:0051693
21	0.07	0.601	2.56	0.09	0.90	3fb2B	GO:0000165 GO:0003779 GO:0005088 GO:0005200 GO:0005509 GO:0005516 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005913 GO:0005938 GO:0006888 GO:0007411 GO:0008091 GO:0015630 GO:0016020 GO:0019905 GO:0031532 GO:0032403 GO:0043231 GO:0043234 GO:0043547 GO:0046872 GO:0047485 GO:0051693 GO:0070062 GO:0098609 GO:0098641 GO:1903561
22	0.07	0.621	2.97	0.07	0.94	4javA	GO:0000155 GO:0000160 GO:0000166 GO:0005524 GO:0005622 GO:0007165 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0023014

Consensus prediction of GO terms

Molecular Function	GO:0019901	GO:0038023	GO:0043169	GO:0099600	GO:0005543	GO:0042802
GO-Score	0.52	0.52	0.52	0.52	0.34	0.34
Biological Processes	GO:0009405	GO:0010243	GO:0042330	GO:0051716	GO:0001101	GO:0006928	GO:0044700	GO:0051674	GO:1901700	GO:0007154	GO:0009408	GO:0043433	GO:0009271
GO-Score	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.34	0.34	0.34
Cellular Component	GO:0005576	GO:0031226	GO:0036338	GO:0005829	GO:0060187	GO:0031234
GO-Score	0.52	0.52	0.41	0.34	0.34	0.34

(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 Rv3893c

[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]