I-TASSER results

Input Sequence in FASTA format

>protein (89 residues)
MMKEIELHLVDAAAPSGEIAIKDLAALATALQELTTRISRDPINTPGPGRTKQFMEELSQ
LASAPGPDIDGGIDLTDDEFQAFLQAARS

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MMKEIELHLVDAAAPSGEIAIKDLAALATALQELTTRISRDPINTPGPGRTKQFMEELSQLASAPGPDIDGGIDLTDDEFQAFLQAARS
Prediction	CCCEEEEEEHCCCCCCCCHCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHC
Conf.Score	98457668975789988644889999999999999987687876899998768999999986478888888877885899999999869
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MMKEIELHLVDAAAPSGEIAIKDLAALATALQELTTRISRDPINTPGPGRTKQFMEELSQLASAPGPDIDGGIDLTDDEFQAFLQAARS
Prediction	74552523124262463513263133014114402541454327454544445225414524634445153325234640421153268
	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

CCCEEEEEEHCCCCCCCCHCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHC
MMKEIELHLVDAAAPSGEIAIKDLAALATALQELTTRISRDPINTPGPGRTKQFMEELSQLASAPGPDIDGGIDLTDDEFQAFLQAARS

4jnpA1

0.23

0.22

0.99

0.83

MUSTER

MLRDFGVQHVRTHVDVTDPSLAALQALLAVKQEAADLIDLQIVAFPQEGIESY-GRELMTRAIEMGADVVGGIPHTRDKGVSSVMFLMD

2jnxA1

0.22

0.17

0.75

0.59

dPPAS

MAEAL-FKQLDANG-DGSVSYEEVKAFVSSK---------------RPIKNEQLLQLIFKAI-----DIDGNGEIDLAEFTKFAAAVKE

2jnxA1

0.28

0.20

0.73

0.78

wdPPAS

MAEAL-FKQLDANG-DGSVSYEEVKAFVSSK---------------RPIKNEQLLQLIFKAI-----DIDGGID--LAEFTKFAAAVKE

4jnpA1

0.22

0.21

0.98

0.82

wMUSTER

LRDF-GVQHVRTHVDVTDPSLAALQALLAVKQEAADLIDLQIVAFPQEGIESY-GRELMTRAIEMGADVVGGIPNTRDKGVSSVMFLMD

2jnxA1

0.28

0.20

0.73

0.91

wPPAS

MAEAL-FKQLDANG-DGSVSYEEVKAFVSSK---------------RPIKNEQLLQLIFKAI-----DIDGGID--LAEFTKFAAAVKE

2jnxA1

0.22

0.17

0.75

0.74

dPPAS2

MAEAL-FKQLDANG-DGSVSYEEVKAFVSSK---------------RPIKNEQLLQLIFKAIDIDG---NGEID--LAEFTKFAAAVKE

2jnxA1

0.28

0.20

0.72

0.90

PPAS

MAEAL--KQLDANG-DGSVSYEEVKAFVSSK---------------RPIKNEQLLQLIFKAI-----DIDGGID--LAEFTKFAAAVKE

2f2pA1

0.24

0.21

0.89

0.90

Env-PPAS

EIREA-FRVFDKDG-NGYISAAELRHVMTNLDEEVDEMIREAID--GDGQVN--YEEFVQMMTAAAARKE---VI-RNKIRAIGKMARV

3g77A

0.19

0.99

0.83

MUSTER

QIAN-GIQHVRTHVDVSDATLTALKAMLEVKQEVAPWIDLQIAAFPQEGILSYPGEALLEEALRLGADVVGAIPFTREYGVESLHKTFA

1lq7A

0.15

0.11

0.73

0.51

dPPAS

------------------------GSRVKALEEKVKALEEKVKALGGGGRIEELKKKWEELKKKIEELGGGGVKKVEEEVKKLEEEIKK

(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=-2.15

Estimated TM-score = 0.46±0.15

Estimated RMSD = 8.3±4.5Å

Download Model 2

C-score=-3.32

Download Model 3

C-score=-2.84

Download Model 4

C-score=-2.65

Download Model 5

C-score=-5.00

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	3cs1A	0.572	2.72	0.110	0.798
2	1delA	0.562	3.19	0.063	0.820
3	3i7bA2	0.555	3.09	0.080	0.809
4	2j69A1	0.547	3.28	0.037	0.809
5	5e37A1	0.545	2.96	0.147	0.809
6	4x3nA1	0.544	3.15	0.095	0.786
7	1xfyO1	0.542	2.52	0.167	0.742
8	2ncoA	0.541	2.96	0.122	0.798
9	1aj4A1	0.537	2.75	0.203	0.764
10	1k9kA	0.536	2.99	0.141	0.775

(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	0.36	27	3ox5A	CA	Rep, Mult	18,63,68,70,72,79
2	0.05	4	2pasA	CA	Rep, Mult	11,16,18,19,20,23
3	0.03	3	3ak1B	EDO	Rep, Mult	26,27,30
4	0.03	3	1ctrA	TFP	Rep, Mult	19,24,58,61,62,73,82
5	0.02	2	1irjD	CPS	Rep, Mult	34,57,58,61,88,89
6	0.02	2	1p28A	HBS	Rep, Mult	10,47,83
7	0.01	1	2jk8B	CL	Rep, Mult	47,49,50
8	0.01	1	1wrkB	TFP	Rep, Mult	10,46,80,84,89
9	0.01	1	2worA	2AN	Rep, Mult	53,57,58,60,61,64
10	0.01	1	4rszF	CPT	Rep, Mult	21,25,52,56
11	0.01	1	3r9vA	DXC	Rep, Mult	19,24

	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	2z36B	0.474	4.33	0.036	0.832	1.-.-.-	NA
2	0.060	1ddtA	0.489	3.84	0.107	0.820	2.4.2.36	NA
3	0.060	1r3nA	0.493	3.85	0.082	0.876	3.5.1.6	33
4	0.060	1px5B	0.479	3.69	0.086	0.775	2.7.7.-	NA
5	0.060	3hvlB	0.501	3.76	0.040	0.798	2.3.1.48	83
6	0.060	3ifeA	0.490	3.71	0.048	0.820	3.4.11.4	19,25
7	0.060	1kfxL	0.507	2.88	0.113	0.742	3.4.22.53	NA
8	0.060	1njgA	0.382	4.47	0.094	0.708	2.7.7.7	56
9	0.060	3kheB	0.475	3.55	0.143	0.753	2.7.11.17	60
10	0.060	2f2pA	0.495	2.96	0.217	0.753	3.1.3.16	6,17,19,24,62
11	0.060	3ecdB	0.486	4.12	0.141	0.820	2.1.2.1	NA
12	0.060	3gb0A	0.475	3.74	0.038	0.809	3.4.11.-	NA
13	0.060	1pm5A	0.481	3.21	0.078	0.708	3.2.2.23	NA
14	0.060	1tuzA	0.516	2.81	0.074	0.753	2.7.1.107	9,77,84
15	0.060	3juvA	0.483	4.23	0.059	0.854	1.14.13.70	24,28,83
16	0.060	2f8jC	0.475	4.16	0.051	0.865	2.6.1.9	13
17	0.060	3fuxC	0.476	2.54	0.083	0.652	2.1.1.-	NA
18	0.060	1uu1C	0.477	4.13	0.064	0.854	2.6.1.9	NA
19	0.060	3glfG	0.483	3.20	0.104	0.730	2.7.7.7	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	0.28	0.441	3.71	0.18	0.74	1bocA	GO:0005499 GO:0005509 GO:0016323 GO:0016324 GO:0046872
1	0.27	0.547	2.46	0.25	0.75	2aaoA	GO:0000166 GO:0004672 GO:0004674 GO:0004683 GO:0005509 GO:0005516 GO:0005524 GO:0005634 GO:0005777 GO:0005778 GO:0005886 GO:0006468 GO:0009738 GO:0009931 GO:0016020 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0035556 GO:0046777 GO:0046872
2	0.26	0.490	2.88	0.13	0.74	1hqvA	GO:0001525 GO:0001938 GO:0004198 GO:0005509 GO:0005634 GO:0005737 GO:0005768 GO:0005783 GO:0005789 GO:0006886 GO:0006915 GO:0006919 GO:0010595 GO:0016020 GO:0030948 GO:0031410 GO:0031965 GO:0032007 GO:0034605 GO:0036324 GO:0042802 GO:0042803 GO:0043280 GO:0043495 GO:0045766 GO:0046872 GO:0046983 GO:0048306 GO:0051592 GO:0051898 GO:0060090 GO:0070062 GO:0070971
3	0.25	0.475	2.98	0.24	0.71	1ncxA	GO:0003009 GO:0003779 GO:0005509 GO:0005861 GO:0006937 GO:0046872 GO:0048306 GO:0051015
4	0.20	0.507	3.30	0.14	0.78	1el4A	GO:0005509 GO:0008218 GO:0046872
5	0.18	0.506	2.93	0.12	0.74	2jnfA	GO:0005509
6	0.18	0.475	3.15	0.25	0.72	1tn4A	GO:0005509 GO:0031014 GO:0046872
7	0.18	0.504	3.09	0.22	0.75	4e53A	GO:0000086 GO:0000922 GO:0001786 GO:0001975 GO:0002027 GO:0005509 GO:0005513 GO:0005516 GO:0005634 GO:0005737 GO:0005813 GO:0005819 GO:0005829 GO:0005856 GO:0005876 GO:0005886 GO:0007190 GO:0007275 GO:0007399 GO:0007411 GO:0008076 GO:0008179 GO:0010001 GO:0010880 GO:0014069 GO:0016020 GO:0016198 GO:0019722 GO:0019901 GO:0019904 GO:0021762 GO:0030017 GO:0030054 GO:0030154 GO:0030234 GO:0030235 GO:0030424 GO:0030426 GO:0030801 GO:0031432 GO:0031527 GO:0031800 GO:0031982 GO:0031996 GO:0031997 GO:0032465 GO:0032516 GO:0032584 GO:0034704 GO:0035307 GO:0035727 GO:0040008 GO:0042246 GO:0042995 GO:0043005 GO:0043274 GO:0043388 GO:0043548 GO:0044325 GO:0045165 GO:0045202 GO:0046872 GO:0047485 GO:0048306 GO:0050998 GO:0051000 GO:0051343 GO:0051412 GO:0051489 GO:0051592 GO:0055117 GO:0060314 GO:0060316 GO:0061024 GO:0070062 GO:0071944 GO:0072542 GO:0097481 GO:1901841 GO:1901981
8	0.17	0.502	2.84	0.18	0.74	1qx2A	GO:0005499 GO:0005509 GO:0016323 GO:0016324 GO:0046872
9	0.16	0.469	3.17	0.21	0.72	1h4bA	GO:0005509 GO:0046872
10	0.16	0.527	2.58	0.19	0.73	1s6iA	GO:0000166 GO:0004672 GO:0004674 GO:0004683 GO:0005509 GO:0005516 GO:0005524 GO:0005634 GO:0005737 GO:0005886 GO:0006468 GO:0009738 GO:0009931 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0035556 GO:0046777 GO:0046872
11	0.15	0.524	2.99	0.14	0.79	2lnkA	GO:0001837 GO:0003779 GO:0005509 GO:0005615 GO:0005634 GO:0042802 GO:0043005 GO:0043123 GO:0044822 GO:0046872 GO:0048306 GO:0048471 GO:0050786 GO:0070062
12	0.15	0.496	3.23	0.06	0.75	2ccmA	GO:0046872
13	0.14	0.538	2.71	0.07	0.76	2lucA	GO:0001726 GO:0005509 GO:0005615 GO:0005634 GO:0005737 GO:0005913 GO:0007165 GO:0008156 GO:0008285 GO:0042127 GO:0042803 GO:0044548 GO:0046872 GO:0048306 GO:0070062 GO:0098609 GO:0098641
14	0.12	0.469	3.05	0.12	0.71	3e3rA	GO:0005509 GO:0005634 GO:0005737 GO:0005886 GO:0031982 GO:0035556 GO:0046872 GO:0070062 GO:0098779
15	0.11	0.508	2.30	0.21	0.70	2m97A	GO:0005509
16	0.11	0.572	2.72	0.11	0.80	3cs1A	GO:0005509 GO:0005929 GO:0031514 GO:0042995 GO:0046872
17	0.07	0.448	3.36	0.20	0.72	4wpxD	GO:0005509 GO:0051301
18	0.07	0.514	3.10	0.13	0.75	5hloB	GO:0001816 GO:0002376 GO:0002523 GO:0002526 GO:0002544 GO:0002793 GO:0005509 GO:0005576 GO:0005615 GO:0005634 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006914 GO:0006915 GO:0006919 GO:0006935 GO:0006954 GO:0008017 GO:0008270 GO:0010043 GO:0014002 GO:0016020 GO:0018119 GO:0030307 GO:0030593 GO:0032119 GO:0032496 GO:0032602 GO:0035662 GO:0042060 GO:0042742 GO:0045087 GO:0045471 GO:0046872 GO:0050544 GO:0050727 GO:0050729 GO:0050786 GO:0050832 GO:0051092 GO:0051493 GO:0070062 GO:0070488 GO:2001244
19	0.07	0.499	3.20	0.13	0.78	2lvvA	GO:0005509 GO:0005929 GO:0031514 GO:0042995 GO:0046872
20	0.07	0.457	3.42	0.18	0.73	1cb1A	GO:0005499 GO:0005509 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0005509	GO:0019842	GO:0005496	GO:0035639	GO:0032559	GO:0032550	GO:0010857	GO:0004674	GO:0042802	GO:0004197	GO:0046983	GO:0032403	GO:0008092	GO:0048306
GO-Score	0.77	0.57	0.57	0.55	0.55	0.55	0.55	0.55	0.52	0.52	0.52	0.50	0.50	0.44
Biological Processes	GO:0018209	GO:0071215	GO:0009755	GO:0006796	GO:0009408	GO:0043065	GO:0010634	GO:1902532	GO:0045765	GO:0015031	GO:0032006	GO:1904018	GO:0090288	GO:0030947	GO:2001056	GO:0034613	GO:0001936	GO:0010594	GO:0051896	GO:0046907	GO:0043281	GO:0050679	GO:0010038	GO:0033554	GO:0090257	GO:0050881	GO:0006941
GO-Score	0.55	0.55	0.55	0.55	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.50	0.50	0.50
Cellular Component	GO:0045177	GO:0098590	GO:0044439	GO:0031903	GO:0044432	GO:0097708	GO:0042175	GO:1903561	GO:0031988	GO:0005773	GO:0005635	GO:0005865	GO:0043234
GO-Score	0.57	0.57	0.55	0.55	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.50	0.50

(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 Rv2312

[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]