I-TASSER results

Input Sequence in FASTA format

>protein (95 residues)
MLTLPDDRAPTGLPDPGIEALAHTKIASTISTVVADGYAVVLSTADIANSLLANAIGYPI
AASVALVTPAAGANSSCWPADPSQHHRIAESRACA

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MLTLPDDRAPTGLPDPGIEALAHTKIASTISTVVADGYAVVLSTADIANSLLANAIGYPIAASVALVTPAAGANSSCWPADPSQHHRIAESRACA
Prediction	CCCCCCCCCCCCCCCCCHHHHHHCCHHHHHHHHHCCCEEEHCCHHHHHHHHHHHHHCCCCCCEEEEEEHCCCCCCCCCCCCCHHHHHHHHHHHCC
Conf.Score	99999999999999886678765655788887644445554457799999999986875434578887455654567889955556677765569
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MLTLPDDRAPTGLPDPGIEALAHTKIASTISTVVADGYAVVLSTADIANSLLANAIGYPIAASVALVTPAAGANSSCWPADPSQHHRIAESRACA
Prediction	73414634445634263143225441343144234432123133342233121313433222311122233325442243546533423554538
	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

CCCCCCCCCCCCCCCCCHHHHHHCCHHHHHHHHHCCCEEEHCCHHHHHHHHHHHHHCCCCCCEEEEEEHCCCCCCCCCCCCCHHHHHHHHHHHCC
MLTLPDDRAPTGLPDPGIEALAHTKIASTISTVVADGYAVVLSTADIANSLLANAIGYPIAASVALVTPAAGANSSCWPADPSQHHRIAESRACA

2mabA

0.20

0.19

0.95

0.74

MUSTER

----PSLNSPNGLRSPQAKARINN-LASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNTAALQLLSSSTLGAVDTTSIGLTSNSVSKAVA

3fhzD2

0.16

0.15

0.92

0.60

dPPAS

---VPEDGSPVRGVSGGTDRMARL-LGELLVSTDDSGNLAVLPGAAHYLASAIDRAALPQ----VVGTIAGDDTILVVAREPTTGAQLAGMFENL

3fhzD2

0.25

0.21

0.83

0.66

wdPPAS

---VPEDGSPVRGVSGGTDRMARL-LGELLVSTDDSGNLAVLPAAHYLASAIDRAVG--IAGDTILVVARE-------PTTGAQLAGMFENR---

2mabA

0.19

0.17

0.87

0.70

wMUSTER

VLNSPNLRSPQGRNGVDVNAFTSG-LRATLSNLGDSG----MSPNEAKVEVLLEAL-------TAALQLLSSSTLGAVDTTSIGLTSNSVSKAVA

2p8cA3

0.11

0.07

0.64

0.72

wPPAS

---------------------VNKNSANTLTALRSGHLNIDWPVIDIDAMAHIRSTDLPLMID----------E-GLK--SSREMRQIIKLEAAD

2mabA

0.16

0.14

0.84

0.70

dPPAS2

ASALSTAVGRNGV---DVNAFTSG-LRATLSNLGDSG----MSPNEAKVEVLLEAL-------TAALQLLSSSTLGAVDTTSIGLTSNSVSKAVA

2mabA

0.18

0.16

0.87

0.76

PPAS

VLNSPNLRSPQVGRNGDVNAFTSG-LRATLSNLGDSG----MSPNEAKVEVLLEAL-------TAALQLLSSSTLGAVDTTSIGLTSNSVSKAVA

2q0hB1

0.25

0.16

0.63

0.78

Env-PPAS

HMT----------------VLNN--ITLAPMKVRKWPRE----KAEAKAMELLDKVGLKDKAH-------------AYPDSGGQAQRVAIARALA

4bwzA3

0.13

1.00

0.71

MUSTER

LLFMVGLETVEVGAITRLIVLSVVFVGLAVFLSTLIARLPLLPVGSPLGFALALGVGMALAASIGLAPIVGAFLGGMLLSEVREKYRLEEPIFAI

4xalA

0.10

0.09

0.91

0.58

dPPAS

KLHFSTAPPNPDAPWTPRVAGFNKRVFCAAVGRLAAM------HARMAAVQLWDMS--RPRTDEDLNELLGITTIRVTVCEGKNLLQRANELVN-

(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=-2.98

Estimated TM-score = 0.38±0.13

Estimated RMSD = 10.4±4.6Å

Download Model 2

C-score=-3.00

Download Model 3

C-score=-3.35

Download Model 4

C-score=-3.73

Download Model 5

C-score=-4.44

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	4k90A	0.503	3.90	0.077	0.874
2	2gfiA	0.501	4.20	0.056	0.863
3	4p8qA	0.493	4.27	0.023	0.884
4	2wnhA	0.489	4.21	0.034	0.874
5	4he8N2	0.489	4.35	0.178	0.895
6	3nqxA	0.486	4.28	0.046	0.874
7	4fdtA	0.484	4.12	0.056	0.853
8	4arvA	0.483	4.32	0.090	0.874
9	3rkoL	0.483	4.41	0.067	0.874
10	4he8L	0.481	4.37	0.090	0.895

(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	0.06	3	4zmmA	C2E	Rep, Mult	53,54,61,62,87
2	0.06	3	1ykpA	DHB	Rep, Mult	11,12,14
3	0.06	3	3d1lA	MPR	Rep, Mult	21,63
4	0.04	2	1f48A	MG	Rep, Mult	24,46
5	0.04	2	2dfdA	ALA	Rep, Mult	87,91
6	0.04	2	1z6kA	MG	Rep, Mult	19,46
7	0.02	1	3k7tA	GP7	Rep, Mult	16,17
8	0.02	1	2h2sB	SEK	Rep, Mult	35,36,37
9	0.02	1	3dd3A	RUC	Rep, Mult	90,94
10	0.02	1	3vbgC	03M	Rep, Mult	18,21,88
11	0.02	1	3jv2B	III	Rep, Mult	35,42,43,48
12	0.02	1	5syhA	OXY	Rep, Mult	25,29,45
13	0.02	1	4cevE	GAI	Rep, Mult	86,90
14	0.02	1	3lw52	CLA	Rep, Mult	30,34
15	0.02	1	3ae4C	N1M	Rep, Mult	83,87
16	0.02	1	1mumA	MG	Rep, Mult	6,36

	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	1bucB	0.449	4.53	0.048	0.821	1.3.99.2	17,20,84,90
2	0.060	3g2fA	0.447	4.48	0.038	0.832	2.7.11.30	57,66
3	0.060	1fsuA	0.463	4.13	0.091	0.800	3.1.6.12	NA
4	0.060	2gfiA	0.501	4.20	0.056	0.863	3.1.3.8	NA
5	0.060	1yrpA	0.440	4.33	0.077	0.800	2.7.11.1	NA
6	0.060	1dkmA	0.480	4.20	0.080	0.863	3.1.3.26,3.1.3.2	NA
7	0.060	1g59A	0.457	3.53	0.049	0.737	6.1.1.17	NA
8	0.060	1dq3A	0.448	3.66	0.100	0.758	1.17.4.1	NA
9	0.060	1wmkB	0.434	4.24	0.077	0.789	2.7.11.1,2.7.1.37	NA
10	0.060	2g5xA	0.447	4.20	0.080	0.758	3.2.2.22	NA
11	0.060	3it3A	0.471	4.44	0.044	0.884	3.1.3.2	29,89
12	0.060	2ja2A	0.462	3.60	0.107	0.758	6.1.1.17	NA
13	0.060	2w4kA	0.438	4.15	0.090	0.789	2.7.11.1	25
14	0.060	1gikA	0.450	4.29	0.038	0.768	3.2.2.22	NA
15	0.060	3e3pA	0.449	4.34	0.051	0.810	2.7.1.37	NA
16	0.060	2wnhA	0.489	4.21	0.034	0.874	3.1.3.8	87
17	0.060	1nd6B	0.457	4.30	0.056	0.842	3.1.3.2	NA
18	0.060	1d6aA	0.454	4.12	0.053	0.758	3.2.2.22	NA
19	0.060	1q8zB	0.446	4.28	0.077	0.810	2.7.11.1	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	0.501	4.20	0.06	0.86	2gfiA	GO:0003993 GO:0016158 GO:0016311 GO:0016787 GO:0016791
1	0.07	0.469	4.61	0.03	0.89	1sk8A	GO:0003993 GO:0005576 GO:0016158 GO:0016311 GO:0016787 GO:0016791
2	0.07	0.327	4.76	0.03	0.63	1espA	GO:0004222 GO:0005576 GO:0006508 GO:0008233 GO:0008237 GO:0016787 GO:0046872
3	0.07	0.477	4.36	0.10	0.87	1qfxB	GO:0003993 GO:0016158 GO:0016311 GO:0016787 GO:0016791
4	0.07	0.383	4.78	0.05	0.79	4wz9B	GO:0005737 GO:0005886 GO:0006508 GO:0008237 GO:0008270 GO:0042277 GO:0043171 GO:0070006
5	0.06	0.399	4.33	0.03	0.68	5dllA	GO:0004177 GO:0006508 GO:0008237 GO:0008270 GO:0016787
6	0.06	0.409	4.64	0.02	0.83	5c97A	GO:0000209 GO:0002480 GO:0004177 GO:0005576 GO:0005622 GO:0005765 GO:0005829 GO:0005886 GO:0005887 GO:0006508 GO:0007165 GO:0007267 GO:0007565 GO:0008217 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016787 GO:0030163 GO:0030659 GO:0031905 GO:0042277 GO:0043171 GO:0046872 GO:0048471 GO:0060395 GO:0061024 GO:0070006
7	0.06	0.401	4.12	0.04	0.67	4qpeA	GO:0004177 GO:0006508 GO:0008237 GO:0008270 GO:0016787 GO:0046872
8	0.06	0.459	4.68	0.04	0.88	5ab0C	GO:0002250 GO:0002376 GO:0002474 GO:0004175 GO:0004177 GO:0005783 GO:0005788 GO:0005789 GO:0005886 GO:0006508 GO:0008217 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016787 GO:0019885 GO:0042277 GO:0043171 GO:0046872 GO:0070006
9	0.06	0.433	4.50	0.09	0.76	3b7rL	GO:0004177 GO:0004301 GO:0004463 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006508 GO:0006691 GO:0008233 GO:0008237 GO:0008270 GO:0010043 GO:0016787 GO:0019370 GO:0042277 GO:0043171 GO:0043434 GO:0044822 GO:0046872 GO:0060509 GO:0070006 GO:0070062
10	0.06	0.475	4.57	0.08	0.88	4fkeA	GO:0001525 GO:0001618 GO:0004177 GO:0005737 GO:0005886 GO:0006508 GO:0007275 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0030154 GO:0042277 GO:0043171 GO:0046718 GO:0046872 GO:0070006
11	0.06	0.356	4.35	0.04	0.65	3klnD	GO:0000166 GO:0003677 GO:0003700 GO:0006351 GO:0006355
12	0.06	0.422	4.33	0.08	0.81	4fyrA	GO:0001525 GO:0001618 GO:0004177 GO:0004872 GO:0005615 GO:0005737 GO:0005765 GO:0005793 GO:0005829 GO:0005886 GO:0005887 GO:0006508 GO:0006725 GO:0007275 GO:0008233 GO:0008237 GO:0008270 GO:0009897 GO:0012506 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0030154 GO:0031983 GO:0035814 GO:0042277 GO:0043171 GO:0046718 GO:0046872 GO:0070006 GO:0070062
13	0.06	0.349	4.88	0.05	0.73	4gfvB	GO:0004721 GO:0004725 GO:0004726 GO:0005634 GO:0005737 GO:0006470 GO:0016311 GO:0016787 GO:0016791 GO:0035335
14	0.06	0.422	4.74	0.06	0.86	2yd0A	GO:0001525 GO:0002250 GO:0002376 GO:0002474 GO:0004175 GO:0004177 GO:0005138 GO:0005151 GO:0005164 GO:0005576 GO:0005615 GO:0005737 GO:0005783 GO:0005788 GO:0005789 GO:0005829 GO:0005886 GO:0006508 GO:0006509 GO:0008217 GO:0008233 GO:0008235 GO:0008237 GO:0008270 GO:0009617 GO:0016020 GO:0016021 GO:0016787 GO:0019885 GO:0042277 GO:0043171 GO:0043231 GO:0045088 GO:0045444 GO:0045766 GO:0046872 GO:0070006 GO:0070062
15	0.06	0.350	4.29	0.03	0.65	5c4iE	GO:0016491 GO:0016625 GO:0016903 GO:0033611 GO:0046872 GO:0051536 GO:0051539 GO:0055114
16	0.06	0.344	4.64	0.04	0.68	3q7jA	GO:0004177 GO:0005737 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0016787 GO:0046872
17	0.06	0.405	4.23	0.08	0.67	4xo4A	GO:0004177 GO:0005737 GO:0005886 GO:0006508 GO:0008233 GO:0008237 GO:0008270 GO:0016020 GO:0016787 GO:0042277 GO:0042802 GO:0043171 GO:0046872 GO:0070006
18	0.06	0.313	4.08	0.06	0.59	5exdH	GO:0016491 GO:0016625 GO:0016903 GO:0033611 GO:0046872 GO:0051536 GO:0051539 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0042578
GO-Score	0.37
Biological Processes	GO:0006796
GO-Score	0.37
Cellular Component	GO:0005576	GO:0005737	GO:0005886
GO-Score	0.13	0.07	0.07

(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 Rv0150c

[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]