I-TASSER results

Input Sequence in FASTA format

>protein (122 residues)
MHVCHTIADVVDRAKAERSENTLRKDFTPSELLAAGRRIAELERPKAKQRQREGGDHGRQ
ARYSGLGSMEPKPESERDAHKADTAISEALGISRGHYQRLKRIDNATRSEAGYRDGLNGW
SG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MHVCHTIADVVDRAKAERSENTLRKDFTPSELLAAGRRIAELERPKAKQRQREGGDHGRQARYSGLGSMEPKPESERDAHKADTAISEALGISRGHYQRLKRIDNATRSEAGYRDGLNGWSG
Prediction	CCCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCHHHCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
Conf.Score	97654488999999888877776558999999999999999885889999998778776655558888999987545454556788876488857777777766555555444456777789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MHVCHTIADVVDRAKAERSENTLRKDFTPSELLAAGRRIAELERPKAKQRQREGGDHGRQARYSGLGSMEPKPESERDAHKADTAISEALGISRGHYQRLKRIDNATRSEAGYRDGLNGWSG
Prediction	54203201411541546446532466143540242344135164463564556446434524344234354536565444533541354242444335425534534464432444254278
	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

CCCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCHHHCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCCCCCCCCCC
MHVCHTIADVVDRAKAERSENTLRKDFTPSELLAAGRRIAELERPKAKQRQREGGDHGRQARYSGLGSMEPKPESERDAHKADTAISEALGISRGHYQRLKRIDNATRSEAGYRDGLNGWSG

5cwiA1

0.11

0.10

0.92

0.93

MUSTER

EKLCKKAESEAREARSKAEELRQRHPDSARDAQKLASQAEEAVKLACELAQEHPADIAKLCIKAAAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHPN----------

5cwqA2

0.10

0.95

0.63

dPPAS

ERASEKAQRVLEEARKVSEEAREQGDDEVLALALIAIALAVLALAEVACCRGNKEEAERAYEDARRVEEEARKVKESAEEQGDSEVKRL--AEEAEQLAREARRHVQECRGGWLEHHH----

5j43F

0.16

0.12

0.79

0.61

wdPPAS

-KTVDKLN-QKQESAIKKIDNTIKNALKDHDIIGTLKDMD---KPVPKEN---GGDAMQEMQNTGL-----RNHADTLKNVNNPEAQAAY---GRATDAINKIESALK---GY--GI-----

4om2A

0.17

0.15

0.86

0.87

wMUSTER

----FTIPESLDRIKEEFQFLQAQYHSLKLECEKLASEKTEMQRHYVMYYEMSYGLNIEMHKQTRLNTICAQPFSQEHQQQVAQAVERAKQVT---MAELNAIIGQQQLQAQ----------

5j43F

0.16

0.12

0.75

0.68

wPPAS

-KTVDKL-NQKQESAIKKIDNTIKNALKDHDIIGTLKDMD---KPVPKEN---GGDAMQEMQNTGLDTLK-NV--------NNPEAQAAY---GRATDAINKIESALK---GY--GI-----

5cwiA1

0.11

0.10

0.92

0.73

dPPAS2

EKLCKKAESEAREARSKAEELRQRHPDSARDAQKLASQAEEAVKLACELAQEHPADIAKLCIKAAAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHPN----------

5cwiA1

0.11

0.10

0.92

0.84

PPAS

EKLCKKAESEAREARSKAEELRQRHPDSARDAQKLASQAEEAVKLACELAQEHPADIAKLCIKAAAAEAASKAAELAQRHPDSQAARDAIKLASQAAEAVKLACELAQEHPN----------

2w50A

0.17

0.13

0.77

0.75

Env-PPAS

-ADCEVCKEFLNRFYKSLIDRG--VNFSLDTIEKELISFCL----DTK------GKENRLCYY--LGAT---KDA---ATKILSEVTRPMSVHMKICEKLKKLD-SQICELKYEKT------

4om2A

0.14

0.12

0.89

0.88

MUSTER

----FTIPESLDRIKEEFQFLQAQYHSLKLECEKLASEKTEMQRHYVMYYEMSYGLNIEMHKQTEIAKLNTICAQVIPFLSQEHQQQVAQAVERATMAELNAIIGQQQLQAQ----------

5cwcA2

0.18

0.15

0.80

0.62

dPPAS

--TSSEVLELAIRLIKECVENAQREGY---DISEACRAAAEAFKRVAEAAKRAGITSSETLKRA----------IEEIRKRVEEAQREGNDISEACRQAAEEFRKKAEELKRR---------

(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=-1.98

Estimated TM-score = 0.48±0.15

Estimated RMSD = 8.6±4.5Å

Download Model 2

C-score=-4.23

Download Model 3

C-score=-3.84

Download Model 4

C-score=-3.95

Download Model 5

C-score=-1.95

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	5cwiA	0.847	2.07	0.117	0.984
2	5cwoA	0.760	2.25	0.095	0.943
3	5cwpA	0.734	2.42	0.113	0.943
4	3ripA2	0.724	2.87	0.091	0.992
5	5d92D3	0.713	2.75	0.061	0.918
6	1fbvA1	0.695	3.06	0.080	0.918
7	3ay5A2	0.690	2.67	0.074	0.902
8	5flzB	0.686	3.14	0.075	0.984
9	4kblA2	0.675	3.21	0.070	0.934
10	3op0A	0.673	3.26	0.133	0.951

(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	0.07	4	4k1cA	CA	Rep, Mult	72,93
2	0.07	4	3uoiW	HEM	Rep, Mult	66,73,97,101
3	0.06	3	5cwfC	CA	Rep, Mult	38,41,101
4	0.05	3	4m70Q	III	Rep, Mult	61,64,65,69,91,92,96,99,100,103,110
5	0.05	3	3arcx	CLA	Rep, Mult	91,92,95
6	0.03	2	3dtuC	TRD	Rep, Mult	87,90,91,94
7	0.03	2	5i50A	NUC	Rep, Mult	96,99
8	0.02	1	3omiC	TRD	Rep, Mult	30,33,37
9	0.02	1	5cwfA	CA	Rep, Mult	25,83
10	0.02	1	4m70Q	III	Rep, Mult	33,91,94,95,98,99,102
11	0.02	1	3r0uA	MG	Rep, Mult	84,87
12	0.02	1	3om3A	CA	Rep, Mult	43,49,58,62
13	0.02	1	2jk8B	CL	Rep, Mult	54,58,59
14	0.02	1	4dk7A	CA	Rep, Mult	49,104
15	0.02	1	1b47A	CA	Rep, Mult	19,22,31

	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	0.123	2pnoL	0.610	3.30	0.035	0.885	4.4.1.20	102
2	0.060	3fedA	0.579	3.50	0.082	0.902	3.4.17.21	NA
3	0.060	2o6yA	0.585	3.89	0.044	0.853	4.3.1.-	NA
4	0.060	2h8aA	0.596	2.79	0.070	0.820	2.5.1.18	6,35,45
5	0.060	1qleA	0.593	3.77	0.058	0.951	1.9.3.1	NA
6	0.060	1ivhA	0.579	3.85	0.070	0.861	1.3.99.10	NA
7	0.060	3mddA	0.571	3.68	0.058	0.811	1.3.99.3	92,94
8	0.060	1bucA	0.575	3.58	0.059	0.836	1.3.99.2	NA
9	0.060	3djlA	0.596	4.26	0.074	0.951	1.3.99.-	NA
10	0.060	2z1qB	0.570	3.21	0.076	0.779	1.3.99.3	NA
11	0.060	1b8fA	0.629	3.22	0.083	0.853	4.3.1.3	NA
12	0.060	2ix6A	0.606	3.73	0.067	0.885	1.3.3.6	NA
13	0.060	1jqiA	0.587	3.74	0.077	0.853	1.3.99.2	NA
14	0.060	2ebaA	0.585	3.64	0.051	0.844	1.3.99.7	40
15	0.060	3bnjA	0.617	3.49	0.074	0.828	1.7.2.2	42,63
16	0.060	1m56A	0.645	2.87	0.043	0.861	1.9.3.1	NA
17	0.060	3dwwA	0.606	3.64	0.054	0.893	5.3.99.3	91
18	0.060	2occN	0.592	3.74	0.041	0.951	1.9.3.1	NA
19	0.060	2ohyB	0.582	3.42	0.075	0.787	5.4.3.6	NA
20	0.060	1bucB	0.577	3.58	0.059	0.836	1.3.99.2	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	0.24	0.673	3.26	0.13	0.95	3op0A	GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
1	0.13	0.670	3.46	0.08	0.97	1fbvA	GO:0001784 GO:0003700 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0006355 GO:0007166 GO:0007173 GO:0007179 GO:0008270 GO:0008543 GO:0014068 GO:0016020 GO:0016567 GO:0016600 GO:0016874 GO:0017124 GO:0019901 GO:0023051 GO:0042059 GO:0042787 GO:0043066 GO:0045742 GO:0046872 GO:0046875 GO:0048260 GO:0061630 GO:0098609 GO:0098641
2	0.11	0.669	3.67	0.08	0.97	3zniA	GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
3	0.11	0.720	2.68	0.06	0.92	5d92B	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872
4	0.10	0.686	3.14	0.07	0.98	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
5	0.08	0.619	3.56	0.13	0.90	3vrqA	GO:0001784 GO:0004842 GO:0004871 GO:0005154 GO:0005509 GO:0005634 GO:0007166 GO:0007175 GO:0008270 GO:0016567 GO:0016874 GO:0017124 GO:0023051 GO:0042059 GO:0042787 GO:0043407 GO:0046872 GO:0061630 GO:0070062
6	0.08	0.662	3.12	0.06	0.89	4mndA	GO:0003824 GO:0008152 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016779 GO:0016780 GO:0046872
7	0.08	0.690	3.16	0.05	0.95	3pfvB	GO:0000209 GO:0001784 GO:0004842 GO:0004871 GO:0005509 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006607 GO:0007165 GO:0007166 GO:0008270 GO:0009629 GO:0009725 GO:0016567 GO:0016874 GO:0019901 GO:0023051 GO:0045121 GO:0046872
8	0.07	0.677	3.23	0.06	0.98	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
9	0.07	0.619	2.86	0.07	0.84	4o6mB	GO:0000166 GO:0008654 GO:0016020 GO:0016021 GO:0016740 GO:0016780 GO:0046872
10	0.07	0.439	3.22	0.04	0.60	2p5oB	GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
11	0.06	0.404	3.92	0.04	0.64	4iwbA	GO:0044780
12	0.06	0.360	4.46	0.07	0.62	3gdeA	GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007049 GO:0016874 GO:0046872 GO:0051103 GO:0051301 GO:0071897
13	0.06	0.345	5.20	0.04	0.64	5ekqD	GO:0009279 GO:0016020 GO:0043165 GO:0051205 GO:1990063
14	0.06	0.323	4.22	0.11	0.49	2wgbB	GO:0003677 GO:0006351 GO:0006355
15	0.06	0.330	2.62	0.01	0.41	2w2uA	GO:0005524
16	0.06	0.299	3.56	0.03	0.43	1oscF	GO:0005507 GO:0008104 GO:0010038 GO:0016020 GO:0019899 GO:0051260
17	0.06	0.300	4.62	0.08	0.52	2o5aA	GO:0005737 GO:0006417 GO:0017148 GO:0042256 GO:0090071
18	0.06	0.337	5.17	0.04	0.67	3v7pA	GO:0009234 GO:0016787 GO:0016810 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0070851	GO:0019900	GO:0005509	GO:0001784	GO:0004871	GO:0016874	GO:0008270	GO:0061630	GO:0017124
GO-Score	0.47	0.45	0.41	0.41	0.41	0.41	0.41	0.34	0.34
Biological Processes	GO:0043409	GO:2000272	GO:0061099	GO:0043405	GO:0007176	GO:0071901	GO:0042059	GO:0042787
GO-Score	0.47	0.47	0.47	0.47	0.47	0.47	0.34	0.34
Cellular Component	GO:1903561	GO:0031988	GO:0005634	GO:0044444	GO:0071944	GO:0016020
GO-Score	0.47	0.47	0.47	0.45	0.45	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 Rv2647

[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]