I-TASSER results

Input Sequence in FASTA format

>protein (124 residues)
MTKTFSHPHFFRSVLRWLQVGYPEGVPGPDRVALLSLLRSTPLTEEQIGEVVRHFTENGS
PAVADRVIDRDEIAEFISEVTHHDAGPENIQRVAGILAAAGWPLAGVDVGESESGSDRAP
ASQG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTKTFSHPHFFRSVLRWLQVGYPEGVPGPDRVALLSLLRSTPLTEEQIGEVVRHFTENGSPAVADRVIDRDEIAEFISEVTHHDAGPENIQRVAGILAAAGWPLAGVDVGESESGSDRAPASQG
Prediction	CCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCEEEEEHCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score	9988888579999999999858899999998558898668789999999999999997678888888999999999999986899999999999999975888888999989998888886789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MTKTFSHPHFFRSVLRWLQVGYPEGVPGPDRVALLSLLRSTPLTEEQIGEVVRHFTENGSPAVADRVIDRDEIAEFISEVTHHDAGPENIQRVAGILAAAGWPLAGVDVGESESGSDRAPASQG
Prediction	7466274441042004103322273237641000000034450356204400530265355445744044640341035027542466315302631463313044363766656877556568
	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

CCCCCCCCHHHHHHHHHHHHCCCCCCCCCCCCEEEEEHCCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCC
MTKTFSHPHFFRSVLRWLQVGYPEGVPGPDRVALLSLLRSTPLTEEQIGEVVRHFTENGSPAVADRVIDRDEIAEFISEVTHHDAGPENIQRVAGILAAAGWPLAGVDVGESESGSDRAPASQG

2lkyA

0.36

0.32

0.90

2.64

MUSTER

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRAH-------FDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

3.35

dPPAS

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

3.86

wdPPAS

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

3.17

wMUSTER

PGSMV--NAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

4.19

wPPAS

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

7.09

dPPAS2

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

3.81

PPAS

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

2lkyA

0.36

0.32

0.90

4.44

Env-PPAS

-GPGSMVNAFLAKIAAWLNAGYPEGVPGPDRVPLLALLTRR-LTNDEIKAIAEDLEKRA-------HFDHIDIGVLITQMTDEMPREEDIERVRRHLALQGWPLDDPRDGEEPDGESGGPR---

3ol3A

0.35

0.27

0.79

2.45

MUSTER

------TTTFMDNVLGWLHKGYPEGVPPKDYFALLALLKRS-LTEDEVVRAAQAILRSTDG---QSPVTDDDIRNAVHQIIEKEPTAEEINQVAARLASVGWPLAVPV----------------

3ol3A

0.35

0.27

0.79

3.26

dPPAS

------TTTFMDNVLGWLHKGYPEGVPPKDYFALLALLKRS-LTEDEVVRAAQAILRSTDG---QSPVTDDDIRNAVHQIIEKEPTAEEINQVAARLASVGWPLAVPV----------------

(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=0.56

Estimated TM-score = 0.79±0.09

Estimated RMSD = 3.3±2.3Å

Download Model 2

C-score=-4.02

Download Model 3

C-score=-3.99

Download Model 4

C-score=-3.99

Download Model 5

C-score=-4.28

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	2lkyA	0.866	0.90	0.357	0.903
2	2kvcA	0.606	2.33	0.304	0.742
3	5t5iA	0.551	3.93	0.077	0.823
4	3i61A	0.547	4.18	0.084	0.863
5	3h1tA	0.544	3.80	0.047	0.847
6	5eanA2	0.542	3.56	0.093	0.823
7	4b3fX	0.537	4.19	0.064	0.887
8	2wjvA	0.532	3.95	0.078	0.823
9	5aorA	0.531	3.98	0.028	0.847
10	1w36E	0.530	3.92	0.090	0.839

(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	0.18	9	4zbfH	4M7	Rep, Mult	10,11,18,34,35,38,39,44,47,48,51,52,74
2	0.09	3	2d2mD	OXY	Rep, Mult	47,51
3	0.06	3	3dkpA	ADP	Rep, Mult	8,10,14,49,51,52,53
4	0.06	2	3ol3B	IOD	Rep, Mult	55,58,59,72
5	0.04	2	3kziA	CLA	Rep, Mult	51,55
6	0.03	1	3ol3A	IOD	Rep, Mult	10,11,14
7	0.03	1	3ol3B	IOD	Rep, Mult	17,20,74,87
8	0.03	1	3ol3B	IOD	Rep, Mult	50,57,80
9	0.02	1	3g5aA	FMN	Rep, Mult	30,31,35,48,52,80
10	0.02	1	2xzoA	MG	Rep, Mult	37,38,39,40,42,44
11	0.02	1	1s5lL	CLA	Rep, Mult	18,22

	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	2hyiI	0.477	3.94	0.050	0.726	3.6.4.13	NA
2	0.060	1in5A	0.467	4.01	0.048	0.758	3.6.4.12	NA
3	0.060	2db3A	0.493	3.90	0.057	0.782	3.6.4.13	39
4	0.060	2ocaA	0.484	3.92	0.039	0.750	3.6.4.12	43
5	0.060	2i7tA	0.433	4.56	0.056	0.750	3.1.27.-	NA
6	0.060	3i62A	0.546	4.19	0.084	0.863	3.6.4.13	NA
7	0.060	1pjrA	0.490	4.12	0.066	0.790	3.6.4.12	NA
8	0.060	2w00B	0.528	4.23	0.061	0.903	3.1.21.3	NA
9	0.060	1gl9B	0.480	3.90	0.038	0.758	5.99.1.3	NA
10	0.060	3n2oA	0.476	4.14	0.095	0.790	4.1.1.19	54,75
11	0.060	8ohmA	0.482	3.97	0.059	0.742	2.7.7.48	NA
12	0.060	3iceC	0.475	4.06	0.075	0.742	3.6.1.-	46
13	0.060	1nvbB	0.480	4.18	0.076	0.766	4.2.3.4	31
14	0.060	1f20A	0.469	3.98	0.043	0.726	1.14.13.39	12,78
15	0.060	1tllA	0.490	3.99	0.075	0.774	1.14.13.39	NA
16	0.060	1auiA	0.472	3.99	0.037	0.790	3.1.3.16	NA
17	0.060	1rgqB	0.298	5.45	0.035	0.605	3.4.21.98	NA
18	0.060	2j6lB	0.456	4.32	0.073	0.774	1.2.1.31,1.2.1.3	NA
19	0.060	2is6A	0.483	3.93	0.056	0.782	3.6.4.12	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	0.07	0.545	4.23	0.07	0.87	3i5xA	GO:0000166 GO:0000372 GO:0000373 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005739 GO:0005759 GO:0006392 GO:0006397 GO:0006417 GO:0008380 GO:0010501 GO:0016787 GO:0033592 GO:0034337
1	0.07	0.510	4.30	0.04	0.84	4w7sA	GO:0000166 GO:0000384 GO:0000395 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005682 GO:0005737 GO:0006397 GO:0006413 GO:0007059 GO:0008380 GO:0010468 GO:0010501 GO:0016787 GO:0036464
2	0.07	0.492	3.90	0.05	0.77	1wrbA	GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0016787
3	0.07	0.475	3.51	0.06	0.69	1fuuB	GO:0000166 GO:0003676 GO:0003723 GO:0003743 GO:0004004 GO:0004386 GO:0005524 GO:0005737 GO:0005840 GO:0006412 GO:0006413 GO:0006446 GO:0008186 GO:0010468 GO:0010501 GO:0016281 GO:0016787
4	0.07	0.469	3.57	0.04	0.69	4u7dC	GO:0000166 GO:0000724 GO:0000733 GO:0003676 GO:0003677 GO:0003678 GO:0004003 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005694 GO:0005737 GO:0006281 GO:0006310 GO:0008026 GO:0009378 GO:0016020 GO:0016787 GO:0032508 GO:0036310 GO:0043140
5	0.07	0.460	3.81	0.11	0.70	1hv8A	GO:0000166 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0010501 GO:0016787
6	0.07	0.464	3.72	0.08	0.72	3iuyA	GO:0000166 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0010501 GO:0016787
7	0.07	0.487	4.09	0.03	0.77	5elxA	GO:0000166 GO:0003676 GO:0003723 GO:0004386 GO:0005524 GO:0005634 GO:0005643 GO:0005737 GO:0006810 GO:0015031 GO:0016020 GO:0016787 GO:0031965 GO:0051028
8	0.07	0.469	3.58	0.07	0.69	3eiqD	GO:0000166 GO:0000289 GO:0000339 GO:0003676 GO:0003723 GO:0003725 GO:0003729 GO:0003743 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005737 GO:0005829 GO:0006412 GO:0006413 GO:0006446 GO:0008135 GO:0010468 GO:0010501 GO:0016020 GO:0016032 GO:0016281 GO:0016787 GO:0016887 GO:0031012 GO:0031100 GO:0044822 GO:0070062
9	0.07	0.461	3.68	0.10	0.70	5dtuA	GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0016787
10	0.07	0.484	3.61	0.07	0.74	1xtkA	GO:0000166 GO:0000245 GO:0000346 GO:0000398 GO:0001889 GO:0003676 GO:0003723 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005681 GO:0005687 GO:0005688 GO:0005737 GO:0006369 GO:0006397 GO:0006405 GO:0006406 GO:0006810 GO:0008186 GO:0008380 GO:0010501 GO:0016363 GO:0016607 GO:0016787 GO:0016887 GO:0017070 GO:0030621 GO:0031124 GO:0032403 GO:0032786 GO:0043008 GO:0043234 GO:0044822 GO:0045727 GO:0046784 GO:0051028 GO:0061051 GO:1904707 GO:2000002 GO:2000573
11	0.07	0.442	4.03	0.07	0.74	5jbjA	GO:0003677 GO:0005524 GO:0016787 GO:0016817
12	0.07	0.485	3.96	0.09	0.74	5jb2A	GO:0003677 GO:0005524 GO:0016787 GO:0016817
13	0.07	0.482	3.94	0.08	0.76	2pl3A	GO:0000166 GO:0003676 GO:0003723 GO:0003724 GO:0004004 GO:0004386 GO:0005524 GO:0010501 GO:0016787 GO:0044822
14	0.07	0.478	3.92	0.05	0.73	3ex7C	GO:0000166 GO:0000184 GO:0000289 GO:0000398 GO:0003676 GO:0003723 GO:0003729 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005681 GO:0005737 GO:0005829 GO:0006364 GO:0006369 GO:0006397 GO:0006405 GO:0006406 GO:0006417 GO:0006810 GO:0008143 GO:0008306 GO:0008380 GO:0010501 GO:0010629 GO:0014070 GO:0016020 GO:0016259 GO:0016607 GO:0016787 GO:0017148 GO:0030425 GO:0030529 GO:0031124 GO:0035145 GO:0035368 GO:0035613 GO:0035640 GO:0043021 GO:0043025 GO:0044822 GO:0045727 GO:0048701 GO:0051028 GO:0071013 GO:0072715 GO:0090394 GO:1902415 GO:1904570 GO:1904574 GO:1990416
15	0.07	0.477	3.71	0.06	0.73	1s2mA	GO:0000166 GO:0000290 GO:0000932 GO:0003676 GO:0003682 GO:0003723 GO:0003729 GO:0004004 GO:0004386 GO:0005524 GO:0005737 GO:0006397 GO:0006417 GO:0006810 GO:0010494 GO:0010501 GO:0016787 GO:0017148 GO:0033962 GO:0034063 GO:0045900 GO:0051028 GO:0090079
16	0.07	0.464	3.98	0.08	0.72	1gm5A	GO:0000166 GO:0003676 GO:0004003 GO:0004004 GO:0004386 GO:0005524 GO:0006281 GO:0006310 GO:0006974 GO:0010501 GO:0016787 GO:0032508
17	0.07	0.489	3.70	0.11	0.75	3b7gA	GO:0000122 GO:0000166 GO:0000244 GO:0000387 GO:0003676 GO:0003677 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005856 GO:0006396 GO:0006397 GO:0008285 GO:0008380 GO:0010501 GO:0016020 GO:0016787 GO:0017053 GO:0019904 GO:0030674 GO:0032797 GO:0034719 GO:0042826 GO:0043065 GO:0045892 GO:0048477 GO:0050810 GO:0051170 GO:0070491 GO:0090571 GO:0097504
18	0.07	0.471	3.52	0.09	0.72	2j0uB	GO:0000166 GO:0000184 GO:0000289 GO:0000398 GO:0003676 GO:0003723 GO:0003729 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005681 GO:0005737 GO:0005829 GO:0006364 GO:0006369 GO:0006397 GO:0006405 GO:0006406 GO:0006417 GO:0006810 GO:0008143 GO:0008306 GO:0008380 GO:0010501 GO:0010629 GO:0014070 GO:0016020 GO:0016259 GO:0016607 GO:0016787 GO:0017148 GO:0030425 GO:0030529 GO:0031124 GO:0035145 GO:0035368 GO:0035613 GO:0035640 GO:0043021 GO:0043025 GO:0044822 GO:0045727 GO:0048701 GO:0051028 GO:0071013 GO:0072715 GO:0090394 GO:1902415 GO:1904570 GO:1904574 GO:1990416

Consensus prediction of GO terms

Molecular Function	GO:0035639	GO:0032559	GO:0032550	GO:0003724	GO:0008186	GO:0008026
GO-Score	0.58	0.58	0.58	0.37	0.37	0.37
Biological Processes	GO:0016070
GO-Score	0.37
Cellular Component	GO:0044424
GO-Score	0.37

(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 Rv3046c

[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]