I-TASSER results

Input Sequence in FASTA format

>protein (97 residues)
MSTTAELAELHDLVGGLRRCVTALKARFGDNPATRRIVIDADRILTDIELLDTDVSELDL
ERAAVPQPSEKIAIPDTEYDREFWRDVDDEGVGGHRY

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MSTTAELAELHDLVGGLRRCVTALKARFGDNPATRRIVIDADRILTDIELLDTDVSELDLERAAVPQPSEKIAIPDTEYDREFWRDVDDEGVGGHRY
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCEEHCCCCCCCHHHHCCCCCCCCCCCCC
Conf.Score	9876999999999999999999999997997666688999999999999998665677877778888887565799988867747766666788889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MSTTAELAELHDLVGGLRRCVTALKARFGDNPATRRIVIDADRILTDIELLDTDVSELDLERAAVPQPSEKIAIPDTEYDREFWRDVDDEGVGGHRY
Prediction	7444531440350154035114403743474530330332053045215404553653635644556464304032363255205413333334358
	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

CCCHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCEEHCCCCCCCHHHHCCCCCCCCCCCCC
MSTTAELAELHDLVGGLRRCVTALKARFGDNPATRRIVIDADRILTDIELLDTDVSELDLERAAVPQPSEKIAIPDTEYDREFWRDVDDEGVGGHRY

2n64A

0.17

0.11

0.65

1.26

dPPAS2

ASSQAAVEELRTQVRELRSIIETMKDQQ--KREIKQLLSELDEEKKIRLRLQMEVNDIKKALQSK--------------------------------

4r3zA

0.14

0.10

0.71

1.24

dPPAS2

KRLEQKGAEADQIIEYLKQQVSLLKEKAITLREEKKLRVENAKLKKEIEELKQELIQAEIQNGVKQIPF----------------------------

3hfwA

0.15

0.13

0.89

0.69

MUSTER

RPPLQWGKGLMELLPEAKKYIVQSGY------FVEENLQHWSYFQTKWENYLKLRGILDGESAPTFPESFGVKER-----DQFYTSLSYSGWGGSSG

4r3zA

0.14

0.10

0.71

0.86

dPPAS

KRLEQKGAEADQIIEYLKQQVSLLKEKAITLREEKKLRVENAKLKKEIEELKQELIQAEIQNGVKQIPF----------------------------

2c0sA

0.17

0.11

0.65

0.98

wdPPAS

M----NVTKLNDRIEAKKKELIYLVEKYGTHHKVISFSQELDRLLNLLIELKTKKKRYSLLEHHHHH------------------------------

4mhlA

0.17

0.15

0.91

0.70

wMUSTER

LQLPGVLTRLRADLLSYLRHVQWLRRAGGSSTLEPELGTLQARLDRLLRRLQLLMSRLALPQDPPA--------PPLAPPSSAWG-AAHAILGGLHL

2bzbA

0.23

0.13

0.59

0.76

wPPAS

M----EMGQLKNKIENKKKELIQLVARHGDHDKVLLFSRDLDKLINKFMN-----------------------VKDKVHK---------E----HHH

2c0sA

0.16

0.10

0.65

1.19

dPPAS2

----MNVTKLNDRIEAKKKELIYLVEKYGTHHKVISFSQELDRLLNLLIELKTKKKRYSLLEHHHHH------------------------------

4r3zA

0.16

0.11

0.70

0.81

PPAS

KRLEQKGAEADQIIEYLKQQVSLLKEKA-TLREEKKLRVENAKLKKEIEELKQELIQAEIQNGVKQ-------IPF---------------------

2c5sA3

0.17

0.14

0.85

0.79

Env-PPAS

MKVPSELEDIKKGALAAFLQV------KGDVKTVHRSTMELLPEIGGHILENTEDITVDVHNPDV-----NVRV-EIRSGYSYIMCDERMGAGG---

(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=-2.88

Estimated TM-score = 0.39±0.13

Estimated RMSD = 10.2±4.6Å

Download Model 2

C-score=-3.03

Download Model 3

C-score=-3.38

Download Model 4

C-score=-3.64

Download Model 5

C-score=-3.83

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	5cwiA2	0.716	3.26	0.085	0.959
2	2uuiA	0.692	3.15	0.099	0.917
3	3ay5A2	0.688	3.04	0.086	0.949
4	4wvmA	0.669	3.30	0.084	0.959
5	3ripA2	0.664	3.39	0.093	0.990
6	1suvA2	0.656	3.40	0.065	0.949
7	4wvmB	0.652	3.19	0.053	0.949
8	3djlA1	0.651	3.44	0.053	0.917
9	2q7mC	0.639	3.67	0.066	0.917
10	2wbiB	0.639	3.16	0.094	0.845

(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	0.22	19	3uoiQ	HEM	Rep, Mult	11,14,15,18,38,42,45,48,49
2	0.05	5	4hfdE	MBR	Rep, Mult	9,10,48,51
3	0.04	4	3atsA	MG	Rep, Mult	88,90
4	0.04	4	4rynA	MPG	Rep, Mult	18,21,22,25,42
5	0.04	4	2y00A	2CV	Rep, Mult	17,20,37,44
6	0.03	3	2ia5C	MG	Rep, Mult	76,80
7	0.03	3	1mz9B	VDY	Rep, Mult	10,13,17
8	0.02	2	4l35A	22B	Rep, Mult	2,3,10,44,51,55
9	0.02	2	5dwkA	78N	Rep, Mult	21,38,41,42,45,50
10	0.02	2	2q7mA	2CS	Rep, Mult	17,19,20,21,23,24
11	0.01	1	2q7mC	2CS	Rep, Mult	8,10,11,12,14,48
12	0.01	1	3atsA	MG	Rep, Mult	76,78,81,88
13	0.01	1	2b0qA	MG	Rep, Mult	80,88
14	0.01	1	3iukA	MG	Rep, Mult	90,95
15	0.01	1	2ypaB	NUC	Rep, Mult	40,43

	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	0.080	1wu0A	0.451	2.59	0.066	0.629	3.6.3.14	NA
2	0.060	2pnoL	0.688	3.18	0.099	0.917	4.4.1.20	NA
3	0.060	1m56A	0.581	3.75	0.053	0.969	1.9.3.1	NA
4	0.060	3mddA	0.599	3.36	0.043	0.804	1.3.99.3	82
5	0.060	2yyjA	0.583	3.31	0.073	0.835	1.14.13.3	NA
6	0.060	1ivhA	0.592	3.57	0.043	0.814	1.3.99.10	41
7	0.060	1fbvA	0.633	3.26	0.032	0.949	6.3.2.19	NA
8	0.060	2nyfA	0.592	3.17	0.011	0.814	4.3.1.5	NA
9	0.060	2h8aA	0.633	3.48	0.067	0.928	2.5.1.18	45,48,72
10	0.060	1jqiA	0.595	3.33	0.043	0.794	1.3.99.2	NA
11	0.060	2uxwA	0.587	3.73	0.053	0.835	1.3.99.-	NA
12	0.060	1bucB	0.597	3.39	0.074	0.814	1.3.99.2	92
13	0.060	1w27A	0.593	3.79	0.053	0.897	4.3.1.24	NA
14	0.060	3czoB	0.561	3.58	0.052	0.876	4.3.1.3	83
15	0.060	1i0aA	0.477	3.56	0.092	0.722	4.3.2.1	NA
16	0.060	3djlA	0.651	3.44	0.053	0.917	1.3.99.-	NA
17	0.060	2ebaA	0.591	3.46	0.043	0.804	1.3.99.7	NA
18	0.060	1j3uA	0.594	2.92	0.063	0.804	4.3.1.1	22
19	0.060	1rx0A	0.591	3.46	0.104	0.825	1.3.99.-	NA
20	0.060	1k7wD	0.525	3.40	0.044	0.783	4.3.2.1	90

(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	0.16	0.639	3.67	0.07	0.92	2q7mC	GO:0004364 GO:0004464 GO:0004602 GO:0005634 GO:0005635 GO:0005783 GO:0005789 GO:0006691 GO:0008047 GO:0016020 GO:0016021 GO:0019370 GO:0019372 GO:0031965 GO:0043085 GO:0047485 GO:0050544 GO:0070207 GO:0071277 GO:2001300
1	0.12	0.690	3.16	0.10	0.92	4jrzA	GO:0004364 GO:0004464 GO:0004602 GO:0005634 GO:0005635 GO:0005640 GO:0005783 GO:0005789 GO:0006691 GO:0008047 GO:0008289 GO:0010035 GO:0016020 GO:0016021 GO:0016829 GO:0019370 GO:0019372 GO:0032496 GO:0042493 GO:0043085 GO:0043231 GO:0043295 GO:0046982 GO:0048678 GO:0071222 GO:0071299 GO:0098869 GO:2001300
2	0.11	0.694	3.21	0.09	0.93	4ntaA	GO:0004364 GO:0004464 GO:0004602 GO:0005634 GO:0005635 GO:0005640 GO:0005783 GO:0005789 GO:0006691 GO:0008047 GO:0008289 GO:0010035 GO:0016020 GO:0016021 GO:0016829 GO:0019370 GO:0032496 GO:0042493 GO:0043085 GO:0043231 GO:0043295 GO:0046982 GO:0048678 GO:0071222 GO:0071299 GO:0098869
3	0.11	0.669	3.30	0.08	0.96	4wvmA	GO:0005576 GO:0019835 GO:0044179
4	0.11	0.638	3.58	0.10	0.95	4tweA	GO:0003824 GO:0004180 GO:0005886 GO:0006508 GO:0008152 GO:0008233 GO:0008237 GO:0016020 GO:0016021 GO:0016324 GO:0016787 GO:0016805 GO:0046872
5	0.09	0.501	2.02	0.05	0.61	3k9aA
6	0.09	0.656	3.40	0.07	0.95	1cx8A	GO:0001558 GO:0001618 GO:0001666 GO:0001948 GO:0003725 GO:0004998 GO:0005576 GO:0005615 GO:0005739 GO:0005768 GO:0005886 GO:0005887 GO:0005905 GO:0006879 GO:0006897 GO:0006898 GO:0006953 GO:0007568 GO:0007584 GO:0009897 GO:0009986 GO:0010033 GO:0010035 GO:0010039 GO:0010042 GO:0016020 GO:0016021 GO:0016023 GO:0016032 GO:0016323 GO:0030316 GO:0030544 GO:0032526 GO:0033570 GO:0033572 GO:0035690 GO:0042127 GO:0042470 GO:0042802 GO:0042803 GO:0043231 GO:0044822 GO:0045780 GO:0046688 GO:0046718 GO:0048471 GO:0051087 GO:0055037 GO:0055038 GO:0070062 GO:0072562 GO:0097286 GO:1903561 GO:1990712
7	0.09	0.652	3.19	0.05	0.95	4wvmB	GO:0005576 GO:0019835 GO:0044179
8	0.07	0.606	3.72	0.04	0.95	5f09A	GO:0003824 GO:0004180 GO:0004181 GO:0005737 GO:0005886 GO:0005887 GO:0006508 GO:0006760 GO:0008152 GO:0008233 GO:0008237 GO:0008652 GO:0009986 GO:0016020 GO:0016021 GO:0016787 GO:0016805 GO:0035609 GO:0046872 GO:0070062 GO:1904492 GO:1904493
9	0.07	0.607	3.63	0.04	0.95	3fedA	GO:0003824 GO:0004180 GO:0005886 GO:0006508 GO:0008152 GO:0008233 GO:0008236 GO:0008237 GO:0008239 GO:0008652 GO:0016020 GO:0016021 GO:0016787 GO:0016805 GO:0042135 GO:0046872 GO:0050129
10	0.07	0.614	3.68	0.05	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
11	0.07	0.522	4.27	0.02	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
12	0.07	0.427	4.70	0.06	0.82	1ampA	GO:0004177 GO:0005576 GO:0006508 GO:0008233 GO:0016787 GO:0046872
13	0.07	0.479	3.26	0.05	0.67	1zb1A	GO:0005737 GO:0005768 GO:0006511 GO:0006810 GO:0007034 GO:0007584 GO:0010008 GO:0015031 GO:0016579 GO:0035800 GO:0036010 GO:0043328 GO:0070676 GO:2000158
14	0.06	0.437	4.35	0.07	0.72	2ek8A	GO:0004177 GO:0006508 GO:0046872
15	0.06	0.578	2.99	0.09	0.79	3ay5A	GO:0005634 GO:0005654 GO:0005737 GO:0007049 GO:0051726
16	0.06	0.389	4.27	0.01	0.68	4nf2A	GO:0004585 GO:0005737 GO:0006520 GO:0006526 GO:0006591 GO:0008652 GO:0016597 GO:0016740 GO:0016743
17	0.06	0.408	4.38	0.07	0.73	3eifA	GO:0004252 GO:0005618 GO:0006508 GO:0008233 GO:0008236 GO:0016020 GO:0016787
18	0.06	0.391	2.57	0.12	0.52	2fztB	GO:0046872
19	0.06	0.377	4.50	0.05	0.71	1f2oA	GO:0004177 GO:0004252 GO:0005576 GO:0006508 GO:0008233 GO:0016787 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:1900750	GO:1901681	GO:0046983	GO:0072341	GO:0008047	GO:0004602	GO:0004364	GO:0004464	GO:0050543	GO:0050542
GO-Score	0.44	0.44	0.44	0.44	0.35	0.35	0.35	0.35	0.33	0.33
Biological Processes	GO:1901568	GO:0009611	GO:0071396	GO:1901701	GO:1990748	GO:0071219	GO:0032496	GO:0071295	GO:0033189	GO:0019370	GO:0043085	GO:0051260	GO:0070206	GO:0071248	GO:0051592
GO-Score	0.53	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.35	0.35	0.33	0.33	0.33	0.33
Cellular Component	GO:0031965	GO:0031968	GO:0016021	GO:0005789
GO-Score	0.44	0.44	0.42	0.35

(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 Rv0250c

[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]