I-TASSER results

Input Sequence in FASTA format

>protein (91 residues)
MAEKNTRRATSQREAVAKIREAETIVMNLPICGQVKIPRPEHLAYYGGLAALAALELIDW
PVALVIATGHILANNHHNRVLEELGEAMEEA

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MAEKNTRRATSQREAVAKIREAETIVMNLPICGQVKIPRPEHLAYYGGLAALAALELIDWPVALVIATGHILANNHHNRVLEELGEAMEEA
Prediction	CCCCCCCCCCCHHHHHHHHHHCCEEEEEEEEEEHCCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCHHHHHHHHHHHHHC
Conf.Score	9887777777747899998757479999566777689996644677899999998754444686676776678644569999999999869
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MAEKNTRRATSQREAVAKIREAETIVMNLPICGQVKIPRPEHLAYYGGLAALAALELIDWPVALVIATGHILANNHHNRVLEELGEAMEEA
Prediction	7555666446544521542464541403132224162344631011122221222333423101001213111445344115423532678
	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

CCCCCCCCCCCHHHHHHHHHHCCEEEEEEEEEEHCCCCCCCHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHCCHHHHHHHHHHHHHC
MAEKNTRRATSQREAVAKIREAETIVMNLPICGQVKIPRPEHLAYYGGLAALAALELIDWPVALVIATGHILANNHHNRVLEELGEAMEEA

4bwzA3

0.19

0.99

0.91

MUSTER

MVETVEVGAITRLIVLSVVFVGLAVFL-STLIARLPLPSPLGFALALGVGMAALAASIGLPIVGAFLGGMLLSEVREKYRLEEPIFAIESF

4bwzA3

0.22

0.99

0.65

dPPAS

VGLETVEVGAITRLIVLSVVFVGLAVFLSTLIARLPLERLPALALGVGMAALAASIGLA-PIVGAFLGGMLLSEVREKYRLEEPIFAIESF

5cwfA1

0.23

0.19

0.80

0.63

wdPPAS

MSDEMKKVMEALKKAVELAKKNN----------------DDEVAREIERAAKEIVEALR--VMLALAKAVLLAAKNNARAAAEIVEALREN

4bwzA3

0.19

0.99

0.88

wMUSTER

MVETVEVGAITRLIVLSVVFVGLAVFL-STLIARLPLPSPLGFALALGVGMAALAASIGLPIVGAFLGGMLLSEVREKYRLEEPIFAIESF

3hugA

0.14

0.11

0.76

0.73

wPPAS

--DPEQ----STPDEVNAALDRL--LIA---LAQ--LS-AEQRSYYRGWSTAQIATDLGIA------EGTVKSRL--HYAVRALRLTLQEL

4bwzA3

0.22

0.99

0.81

dPPAS2

MVGLETVEVGAITRLIVLSVVFVGLAVFLTLIARLPLERLPALALGVGMAALAASIGLA-PIVGAFLGGMLLSEVREKYRLEEPIFAIESF

4bwzA3

0.22

0.98

0.93

PPAS

MVETVEVGAITRLIVLSVVFVGLAVFL-STLIARLPLERLPALALGVGMAALAASIGLA-PIVGAFLGGMLLSEVREKYRLEEPIFAIESF

4mlqA2

0.14

0.12

0.85

0.80

Env-PPAS

-----------HDETARAVRAERVFLKEMPIAGYGRILDGGNIELTSLVASPDGKTIYKDPIAIGSEAAERLTSQGAKLLIDRVKEEL---

5ezmA3

0.18

0.16

0.91

0.76

MUSTER

------SPRSWGKQLIGMAIVAACGLLASPVVATLNIPNSRAYAVWVAVAFVVMLLGIAVPSVAVYAMGMYLGFTVALLGHETVGRPAS--

3e7qB1

0.14

0.13

0.92

0.60

dPPAS

MNQEVRFSRLEPEQRKALLIEATLACLKRHGFQGASV---RKICAEAGVSVGLINHHYD----GKDALVAEAYLAVTGRVMRLLRGAIDTA

(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=-2.84

Estimated TM-score = 0.39±0.13

Estimated RMSD = 9.9±4.6Å

Download Model 2

C-score=-2.72

Download Model 3

C-score=-3.27

Download Model 4

C-score=-3.94

Download Model 5

C-score=-3.36

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	4e6hA	0.605	3.39	0.112	0.978
2	3hm6X2	0.596	3.76	0.057	0.967
3	5cwlA2	0.595	2.83	0.097	0.791
4	3ig3A	0.579	3.65	0.060	0.901
5	4g5eA	0.576	3.27	0.049	0.879
6	4l37A	0.570	3.31	0.060	0.912
7	5araW	0.569	3.00	0.089	0.791
8	3amkA3	0.564	3.60	0.105	0.912
9	1k7hA	0.564	3.47	0.048	0.901
10	1hcyA1	0.563	3.33	0.048	0.901

(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	0.09	4	4c93A	III	Rep, Mult	43,46,47,77,79,80,86,87,90,91
2	0.09	4	2o9gA	HG	Rep, Mult	46,69,80
3	0.04	2	1zefA	PHE	Rep, Mult	46,49,50,54,87,90
4	0.04	2	2xptA	K	Rep, Mult	36,38,39,40
5	0.04	2	3nkaB	GOL	Rep, Mult	50,53,62
6	0.04	2	3t79A	QNA	Rep, Mult	51,52,65,67,68,72
7	0.02	1	3io9A	ZN	Rep, Mult	82,86
8	0.02	1	2v50D	LMT	Rep, Mult	52,55
9	0.02	1	1zeiF	CRS	Rep, Mult	42,43
10	0.02	1	3b6aD	ZCT	Rep, Mult	81,82
11	0.02	1	2x2vH	DPV	Rep, Mult	58,66
12	0.02	1	3nteA	FE	Rep, Mult	38,41
13	0.02	1	1cviC	UUU	Rep, Mult	26,28

	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	2e9bA	0.533	3.67	0.049	0.857	3.2.1.41	16,49
2	0.060	1fpsA	0.536	3.83	0.106	0.890	2.5.1.1,2.5.1.10	NA
3	0.060	1f1sA	0.431	4.39	0.033	0.791	4.2.2.1	NA
4	0.060	1e6vA	0.535	3.93	0.047	0.934	2.8.4.1	NA
5	0.060	3czkA	0.539	3.74	0.120	0.890	3.2.1.48	NA
6	0.060	2je8B	0.421	4.64	0.069	0.890	3.2.1.25	NA
7	0.060	1sqfA	0.522	4.01	0.048	0.879	2.1.1.-	NA
8	0.060	1zefA	0.547	3.44	0.071	0.912	3.1.3.1	NA
9	0.060	1zedA	0.432	4.78	0.060	0.846	3.1.3.1	79
10	0.060	3tmkA	0.526	3.25	0.107	0.780	2.7.4.9	48,54
11	0.060	1xg5C	0.540	3.75	0.098	0.868	1.-.-.-	NA
12	0.060	1ig8A	0.519	4.16	0.059	0.923	2.7.1.1	NA
13	0.060	1ho8A	0.554	3.10	0.117	0.846	3.6.3.14	NA
14	0.060	1i8qA	0.522	3.82	0.140	0.835	4.2.2.1	68
15	0.060	1z0hB	0.357	4.49	0.000	0.692	3.4.24.69	28,57
16	0.060	1g5aA	0.541	3.63	0.062	0.879	2.4.1.4	NA
17	0.060	2hoeA	0.525	4.13	0.071	0.912	2.7.1.59	16
18	0.060	3djlA	0.536	3.62	0.060	0.868	1.3.99.-	NA
19	0.060	1dioA	0.535	3.68	0.049	0.835	4.2.1.28	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	0.17	0.596	3.62	0.09	0.99	4ebaA	GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0005849 GO:0006378 GO:0006379 GO:0006396 GO:0006397 GO:0046982 GO:0072423
1	0.07	0.480	3.62	0.03	0.78	2ooeA	GO:0003729 GO:0005634 GO:0005654 GO:0006379 GO:0006396 GO:0006397 GO:0031123 GO:0044822
2	0.07	0.525	3.19	0.05	0.84	2uy1B	GO:0005634 GO:0005739 GO:0005829 GO:0005849 GO:0006378 GO:0006379 GO:0006396 GO:0006397 GO:0046982 GO:0072423
3	0.07	0.460	3.70	0.06	0.71	3beoA	GO:0000166 GO:0008761 GO:0016853
4	0.07	0.427	4.59	0.08	0.79	4m8nA	GO:0007165 GO:0016020 GO:0016021 GO:0017154 GO:0043087 GO:0071526
5	0.07	0.459	3.14	0.04	0.69	3jb9R	GO:0000245 GO:0000974 GO:0005634 GO:0005681 GO:0006396 GO:0006397 GO:0008380 GO:0045292 GO:0071004 GO:0071010 GO:0071011 GO:0071012 GO:0071013 GO:0071014
6	0.06	0.415	4.07	0.08	0.77	4rlvA	GO:0002027 GO:0003283 GO:0005200 GO:0005622 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006874 GO:0006888 GO:0007165 GO:0007399 GO:0008093 GO:0010628 GO:0010881 GO:0010882 GO:0014704 GO:0016020 GO:0016323 GO:0016324 GO:0019899 GO:0019901 GO:0030018 GO:0030054 GO:0030315 GO:0030507 GO:0030674 GO:0030913 GO:0031430 GO:0031647 GO:0031672 GO:0033292 GO:0033365 GO:0034394 GO:0034613 GO:0036309 GO:0036371 GO:0042383 GO:0043005 GO:0043034 GO:0043268 GO:0044325 GO:0045121 GO:0045202 GO:0045211 GO:0050821 GO:0051117 GO:0051279 GO:0051597 GO:0051924 GO:0051928 GO:0055117 GO:0060307 GO:0070296 GO:0070972 GO:0072659 GO:0072661 GO:0086004 GO:0086005 GO:0086014 GO:0086015 GO:0086046 GO:0086066 GO:0086070 GO:0086091 GO:0098907 GO:0098910 GO:1901018 GO:1901019 GO:1901021 GO:2001259
7	0.06	0.403	3.68	0.03	0.68	4lliA	GO:0000146 GO:0000166 GO:0001726 GO:0001750 GO:0003774 GO:0003779 GO:0005509 GO:0005516 GO:0005524 GO:0005737 GO:0005764 GO:0005769 GO:0005770 GO:0005777 GO:0005783 GO:0005794 GO:0005829 GO:0005882 GO:0005884 GO:0006582 GO:0006810 GO:0006887 GO:0006892 GO:0007268 GO:0007601 GO:0015031 GO:0016020 GO:0016192 GO:0016459 GO:0017137 GO:0030048 GO:0030050 GO:0030073 GO:0030141 GO:0030318 GO:0030426 GO:0031585 GO:0031982 GO:0031987 GO:0032252 GO:0032400 GO:0032402 GO:0032433 GO:0032593 GO:0032869 GO:0035371 GO:0042438 GO:0042470 GO:0042476 GO:0042552 GO:0042641 GO:0042759 GO:0043005 GO:0043025 GO:0043473 GO:0044822 GO:0048066 GO:0050808 GO:0051643 GO:0055037 GO:0070062 GO:0072659 GO:1903358
8	0.06	0.457	3.70	0.08	0.75	3me3B	GO:0000166 GO:0000287 GO:0001666 GO:0001889 GO:0003824 GO:0004743 GO:0005524 GO:0005634 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0005913 GO:0005929 GO:0006006 GO:0006096 GO:0006754 GO:0007584 GO:0008152 GO:0009629 GO:0010033 GO:0012501 GO:0014870 GO:0016301 GO:0016310 GO:0016740 GO:0023026 GO:0030955 GO:0031012 GO:0031100 GO:0031982 GO:0032868 GO:0042866 GO:0043209 GO:0043403 GO:0043531 GO:0044822 GO:0046872 GO:0061621 GO:0070062 GO:0098609 GO:0098641 GO:1903561
9	0.06	0.542	3.60	0.06	0.91	3su8X	GO:0002116 GO:0004872 GO:0004888 GO:0005096 GO:0005576 GO:0005622 GO:0005886 GO:0005887 GO:0007162 GO:0007165 GO:0008360 GO:0014068 GO:0016020 GO:0016021 GO:0016477 GO:0017154 GO:0030215 GO:0030334 GO:0032794 GO:0033689 GO:0035556 GO:0043087 GO:0043547 GO:0043931 GO:0048675 GO:0048812 GO:0050772 GO:0051493 GO:0071526 GO:1900220 GO:1902287
10	0.06	0.415	4.13	0.04	0.75	5e6pA	GO:0001843 GO:0001932 GO:0002116 GO:0005886 GO:0005887 GO:0007162 GO:0007165 GO:0007275 GO:0007405 GO:0007420 GO:0008360 GO:0009986 GO:0016020 GO:0016021 GO:0017154 GO:0043087 GO:0050772 GO:0070062 GO:0071526 GO:1902287 GO:2001222
11	0.06	0.515	3.87	0.07	0.86	3wn6A	GO:0003824 GO:0004556 GO:0005509 GO:0005975 GO:0005983 GO:0005987 GO:0008152 GO:0016787 GO:0016798 GO:0043169 GO:0046872
12	0.06	0.367	3.90	0.08	0.65	5et1A	GO:0003779 GO:0005737 GO:0005856 GO:0005902 GO:0005903 GO:0007605 GO:0007626 GO:0015629 GO:0017124 GO:0030046 GO:0030054 GO:0031941 GO:0032420 GO:0032421 GO:0032426 GO:0042995 GO:0043197 GO:0051015 GO:0051017 GO:0051491 GO:0051494 GO:0051639
13	0.06	0.437	4.12	0.09	0.77	4otkA	GO:0005618 GO:0005886 GO:0016491 GO:0040007 GO:0055114
14	0.06	0.570	3.70	0.05	0.91	3rytA	GO:0002116 GO:0005634 GO:0005737 GO:0005886 GO:0005887 GO:0007165 GO:0014910 GO:0016020 GO:0016021 GO:0017154 GO:0021785 GO:0048841 GO:0060666 GO:0070062 GO:0071526 GO:0097485 GO:1902287 GO:1990138
15	0.06	0.507	4.05	0.07	0.91	3suaF	GO:0002116 GO:0004872 GO:0004888 GO:0005096 GO:0005576 GO:0005622 GO:0005886 GO:0005887 GO:0007162 GO:0007165 GO:0008360 GO:0014068 GO:0016020 GO:0016021 GO:0016477 GO:0017154 GO:0030215 GO:0030334 GO:0032794 GO:0033689 GO:0035556 GO:0043087 GO:0043547 GO:0043931 GO:0048675 GO:0048812 GO:0050772 GO:0051493 GO:0071526 GO:1900220 GO:1902287
16	0.06	0.432	4.02	0.05	0.75	4jc0A	GO:0003824 GO:0005506 GO:0005737 GO:0005829 GO:0009451 GO:0016740 GO:0018339 GO:0035599 GO:0035600 GO:0043412 GO:0046872 GO:0051536 GO:0051539
17	0.06	0.418	3.77	0.06	0.68	2g50D	GO:0000166 GO:0000287 GO:0003824 GO:0004743 GO:0005524 GO:0005634 GO:0005737 GO:0006096 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0030955 GO:0046872
18	0.06	0.390	4.30	0.09	0.69	1eq1A	GO:0005576 GO:0006810 GO:0006869 GO:0008289

Consensus prediction of GO terms

Molecular Function	GO:0046983
GO-Score	0.45
Biological Processes	GO:0090501	GO:0031124	GO:0043631	GO:0072402
GO-Score	0.55	0.45	0.45	0.45
Cellular Component	GO:0044451	GO:0043234	GO:0044444
GO-Score	0.45	0.45	0.45

(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 Rv0424c

[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]