I-TASSER results

Input Sequence in FASTA format

>protein (93 residues)
MIVVRTAEAAEQALTEGQLVCPRRGCGDTLRRWRYGRRRHVRSLGSQVIDVRPQRVRCRR
CESTHVLLPAALQPRLGRGGGGQLRPGVWCTGR

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MIVVRTAEAAEQALTEGQLVCPRRGCGDTLRRWRYGRRRHVRSLGSQVIDVRPQRVRCRRCESTHVLLPAALQPRLGRGGGGQLRPGVWCTGR
Prediction	CEEEHCCHHHHHHHHHCCCCCCCCCCCCEHCCCCCCEHCHCCCCCCCEEHCCCCHHHCCCCCCEEEEHHHHHHHHHHCCCCCCCCCCCCCCCC
Conf.Score	989875489999998588878888998645556665554556788776766875444788885577556667788756788877776445689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MIVVRTAEAAEQALTEGQLVCPRRGCGDTLRRWRYGRRRHVRSLGSQVIDVRPQRVRCRRCESTHVLLPAALQPRLGRGGGGQLRPGVWCTGR
Prediction	743153375145314734131335314420342334454515437442452444435156143210112121133335434351332321458
	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

                   |                   |                   |                   |

Sec.Str
Seq

CEEEHCCHHHHHHHHHCCCCCCCCCCCCEHCCCCCCEHCHCCCCCCCEEHCCCCHHHCCCCCCEEEEHHHHHHHHHHCCCCCCCCCCCCCCCC
MIVVRTAEAAEQALTEGQLVCPRRGCGDTLRRWRYGRRRHVRSLGSQVIDVRPQRVRCRRCESTHVLLPAALQPRLGRGGGGQLRPGVWCTGR

4roqA

0.15

0.98

0.74

MUSTER

EVLIETALGMANVEAIAT-SSKRLGVADYAASTRARSTVIGGVNADYSVLTDKDEAGNRQTHWQDPWLFAQNRMLVACRAYG-LRPGPFGDFS

4k7dA3

0.25

0.14

0.55

0.78

dPPAS

----------------GGVLCPRPGCGAGLLPEQGQRKVTCEGGNGLGCGF----VFCRDCKEAYHEGECD----------------------

4k7dA3

0.31

0.16

0.52

0.69

wdPPAS

----------------GGVLCPRPGCGAGLLPEQGQRKVTCEGGNGLGCGF------CRDCKEAHE---------------GE------CD--

4roqA

0.15

0.98

0.78

wMUSTER

EVLIETALGMANVEAIAT-SSKRLGVADYAASTRARSTVIGGVNADYSVLTDKDEAGNRQTHWQDPWLFAQNRMLVACRAYG-LRPGPFGDFS

3izbX

0.35

0.16

0.46

0.69

wPPAS

FLDVK---------------CP--GCLNIT----FSHAQTA--------------VTCESCST--IL-P----------TGGKLSEG--TSFR

4k7dA3

0.32

0.17

0.54

1.03

dPPAS2

----------------GGVLCPRPGCGAGLLPEQGQRKVTCEGGNGLGCGF----VFCRDCKEAHE---------------GE------CD--

4k7dA3

0.33

0.17

0.52

0.74

PPAS

----------------GGVLCPRPGCGGLLPEQGQRKVTCEGGNGLGCGFV------CRDCKEAHE---------------GE------CD--

2dhxA

0.22

0.20

0.91

0.70

Env-PPAS

GVAVEVPPAVPDELLTLYFENRRRSGGGPVLSWQ----R--LGCGGVLTFREPADAERVLAQADHELHGAQLSLRPAPPRAPALPPGT--SGP

4roqA1

0.15

0.98

0.74

MUSTER

EVLIETALGMANVEAIAT-SSKRLGVADYAASTRARSTVIGGVNADYSVLTDKDEAGNRQTHWQDPWLFAQNRMLVACRAYG-LRPGPFGDFS

3j39j

0.17

0.16

0.92

0.77

dPPAS

---TKGTSSFGKRHNKTHTLCRRCGRSSTCAQCGYPAAK-LRSYNWSVKAK---RRKTTGTGRMQHLKVVRRRFRNGFREGTQAKPKKAVASK

(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=-3.57

Estimated TM-score = 0.32±0.11

Estimated RMSD = 11.8±4.5Å

Download Model 2

C-score=-3.56

Download Model 3

C-score=-3.68

Download Model 4

C-score=-2.95

Download Model 5

C-score=-2.97

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	1ezfB2	0.498	3.50	0.055	0.785
2	3wcaA	0.491	3.78	0.052	0.806
3	2zcsA2	0.488	3.76	0.105	0.806
4	4im7A1	0.487	3.30	0.072	0.710
5	4a4zA	0.485	3.45	0.104	0.763
6	2btoB	0.483	4.21	0.055	0.892
7	1m2wA1	0.482	3.58	0.123	0.731
8	4hd1A	0.481	3.84	0.115	0.817
9	4f91B2	0.481	3.13	0.095	0.742
10	4xgtA	0.477	3.58	0.103	0.785

(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	0.10	5	2kgoA	ZN	Rep, Mult	21,26,58,61
2	0.08	4	3fyiB	HEA	Rep, Mult	69,72
3	0.08	4	1eslA	CA	Rep, Mult	8,11
4	0.04	2	2jmoA	ZN	Rep, Mult	58,61,65,90
5	0.04	2	3a44A	ZN	Rep, Mult	58,61
6	0.04	2	1p8jF	III	Rep, Mult	29,30,31,32,69
7	0.04	2	4fmbA	GDP	Rep, Mult	75,78
8	0.02	1	1ocoB	HEA	Rep, Mult	66,67
9	0.02	1	4un3B	MG	Rep, Mult	14,15,17,76
10	0.02	1	1q0kE	THJ	Rep, Mult	73,76
11	0.02	1	3leeF	B65	Rep, Mult	35,66,68,69,72

	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	0.060	1nc3A	0.448	3.46	0.083	0.731	3.2.2.9	NA
2	0.060	1z5oA	0.448	3.46	0.083	0.731	3.2.2.9	9
3	0.060	2iscD	0.459	3.50	0.055	0.742	2.4.2.1	NA
4	0.060	1s1mB	0.461	4.04	0.065	0.806	6.3.4.2	NA
5	0.060	1vcoA	0.464	3.92	0.132	0.796	6.3.4.2	11
6	0.060	1vcnA	0.442	4.41	0.139	0.828	6.3.4.2	NA
7	0.060	2zunB	0.449	3.41	0.097	0.710	3.2.1.4	11
8	0.060	2vn7A	0.463	3.76	0.104	0.763	3.2.1.3	14,88
9	0.060	1iu8A	0.451	4.10	0.084	0.785	3.4.19.3	52
10	0.060	1kblA	0.460	3.29	0.118	0.731	2.7.9.1	NA
11	0.060	2fknB	0.455	3.93	0.039	0.796	4.2.1.49	NA
12	0.060	1g87B	0.459	3.79	0.081	0.785	3.2.1.4	NA
13	0.060	2d6fA	0.448	4.35	0.090	0.850	6.3.5.-	77
14	0.060	1yhtA	0.450	4.27	0.039	0.796	3.2.1.52	28
15	0.060	1qbaA	0.459	4.12	0.039	0.817	3.2.1.52	41
16	0.060	1uwkA	0.472	4.26	0.078	0.828	4.2.1.49	NA
17	0.060	1zosA	0.449	3.43	0.056	0.731	3.2.2.16	NA
18	0.060	1vcmA	0.464	3.98	0.132	0.796	6.3.4.2	NA
19	0.060	2eabA	0.449	3.58	0.053	0.688	3.2.1.63	18

(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	0.06	0.489	3.88	0.10	0.82	3acwA	GO:0009058 GO:0016117 GO:0016740 GO:0016765
1	0.06	0.492	3.55	0.04	0.78	3wccC	GO:0004310 GO:0008610 GO:0009058 GO:0016021 GO:0016740 GO:0016765 GO:0046872 GO:0051996
2	0.06	0.376	3.55	0.04	0.59	1elrA	GO:0005634 GO:0005737 GO:0005794 GO:0006950 GO:0008022 GO:0030544 GO:0043209 GO:0043234 GO:0044822 GO:0051087
3	0.06	0.455	4.06	0.08	0.77	3we9A	GO:0009058 GO:0016740
4	0.06	0.405	4.35	0.06	0.74	4amuA	GO:0004585 GO:0005737 GO:0006520 GO:0006525 GO:0006591 GO:0016597 GO:0016740 GO:0016743 GO:0019546 GO:0019547
5	0.06	0.489	3.55	0.05	0.78	3asxA	GO:0003824 GO:0004310 GO:0005783 GO:0005789 GO:0006629 GO:0006694 GO:0006695 GO:0008152 GO:0008202 GO:0008203 GO:0008299 GO:0008610 GO:0009058 GO:0016020 GO:0016021 GO:0016126 GO:0016491 GO:0016740 GO:0016765 GO:0043231 GO:0045338 GO:0051996 GO:0055114
6	0.06	0.377	4.15	0.06	0.66	3leeF	GO:0003824 GO:0004310 GO:0005783 GO:0005789 GO:0006629 GO:0006694 GO:0006695 GO:0008152 GO:0008202 GO:0008203 GO:0008299 GO:0008610 GO:0009058 GO:0016020 GO:0016021 GO:0016126 GO:0016491 GO:0016740 GO:0016765 GO:0043231 GO:0045338 GO:0051996 GO:0055114
7	0.06	0.323	4.88	0.05	0.68	4clcC	GO:0005737 GO:0006620 GO:0072380
8	0.06	0.384	3.90	0.05	0.65	4ac8A	GO:0004748 GO:0005506 GO:0005829 GO:0005971 GO:0009186 GO:0009263 GO:0016491 GO:0030145 GO:0046872 GO:0055114
9	0.06	0.330	4.60	0.11	0.63	1dvkB	GO:0000350 GO:0000386 GO:0000398 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0046540 GO:0071021 GO:0071048
10	0.06	0.378	3.86	0.04	0.62	3wfiB	GO:0000166 GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
11	0.06	0.396	3.80	0.05	0.63	2d5kB	GO:0005623 GO:0006879 GO:0006950 GO:0008199 GO:0016722 GO:0055114
12	0.06	0.376	3.92	0.07	0.61	3wfjF	GO:0000166 GO:0005737 GO:0008677 GO:0015940 GO:0016491 GO:0050661 GO:0055114
13	0.06	0.318	4.15	0.07	0.58	2kwaA	GO:0000166 GO:0004860 GO:0005524 GO:0006469 GO:0030435
14	0.06	0.430	3.66	0.07	0.68	3lxzA	GO:0004364 GO:0016740
15	0.06	0.261	4.88	0.03	0.54	1jidA	GO:0003723 GO:0005634 GO:0005730 GO:0005737 GO:0005739 GO:0005786 GO:0005829 GO:0006613 GO:0006614 GO:0008312 GO:0030529 GO:0042493 GO:0044822 GO:0048500
16	0.06	0.290	4.85	0.02	0.56	3zbdA	GO:0001172 GO:0003723 GO:0003968 GO:0004197 GO:0006508 GO:0008233 GO:0008234 GO:0008242 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016740 GO:0016787 GO:0019079 GO:0019082 GO:0030430 GO:0030683 GO:0033644 GO:0036459 GO:0039503 GO:0039520 GO:0039548 GO:0039648 GO:0044220 GO:0046872
17	0.06	0.298	4.15	0.01	0.54	1exzB	GO:0000165 GO:0001541 GO:0001755 GO:0002687 GO:0002763 GO:0005088 GO:0005125 GO:0005173 GO:0005576 GO:0005615 GO:0005737 GO:0005856 GO:0005886 GO:0007155 GO:0007165 GO:0008083 GO:0008283 GO:0008284 GO:0008584 GO:0014066 GO:0016020 GO:0016021 GO:0033026 GO:0035162 GO:0035234 GO:0043066 GO:0043406 GO:0043547 GO:0045636 GO:0045740 GO:0046579 GO:0046854 GO:0046934 GO:0048015 GO:0050731 GO:0070668 GO:0097192 GO:1902035
18	0.06	0.200	5.00	0.05	0.42	4v6iBr	GO:0002181 GO:0003735 GO:0005622 GO:0005737 GO:0005840 GO:0006412 GO:0022625 GO:0030529 GO:0046677 GO:0046898

Consensus prediction of GO terms

Molecular Function	GO:0003824
GO-Score	0.33
Biological Processes	GO:0016117	GO:0019547	GO:0019546	GO:0006950
GO-Score	0.07	0.06	0.06	0.06
Cellular Component	GO:0043209	GO:0005794	GO:0005634	GO:0016021	GO:0043234
GO-Score	0.06	0.06	0.06	0.06	0.06

(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 Rv2665

[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]