I-TASSER results

Input Sequence in FASTA format

>protein (67 residues)
MERMRIRAAGISATDPHARLPLPLARDEIRYLGTTFNDLLQRLQDALERERQFVSDAGHE
LRTPLAS

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MERMRIRAAGISATDPHARLPLPLARDEIRYLGTTFNDLLQRLQDALERERQFVSDAGHELRTPLAS
Prediction	HHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
Conf.Score	7899999999755887776568999988999999999999999999999999999888876587779
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MERMRIRAAGISATDPHARLPLPLARDEIRYLGTTFNDLLQRLQDALERERQFVSDAGHELRTPLAS
Prediction	7641353056147742543163774631134015223401520450363244134301333424468
	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

                   |                   |                   |

Sec.Str
Seq

HHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
MERMRIRAAGISATDPHARLPLPLARDEIRYLGTTFNDLLQRLQDALERERQFVSDAGHELRTPLAS

3zrwA

0.22

1.00

1.78

MUSTER

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

2asxA

0.25

0.18

0.72

3.51

dPPAS

IIELSNTADKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKVAME-------------------

3zrwA

0.22

1.00

4.03

wdPPAS

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

3zrwA

0.22

1.00

2.05

wMUSTER

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

3zrwA

0.22

1.00

2.08

wPPAS

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

3zrwA

0.22

1.00

5.76

dPPAS2

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

3zrwA

0.22

1.00

1.83

PPAS

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

3zrwA

0.22

1.00

2.39

Env-PPAS

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

2asxA

0.25

0.18

0.72

1.66

MUSTER

IIELSNTADKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKVAME-------------------

3zrwA

0.22

1.00

3.39

dPPAS

IIELSNTVDKIAEGNLEAEVPHQNRADEIGILAKSIERLRRSLKQLADDRTLLMAGVSHDLRTPLTR

(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=1.18

Estimated TM-score = 0.88±0.07

Estimated RMSD = 1.1±1.1Å

Download Model 2

C-score=-5.00

Download Model 3

C-score=-5.00

Download Model 4

C-score=-5.00

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	3zrwA	0.961	0.61	0.224	1.000
2	1fioA	0.829	1.50	0.045	1.000
3	5hasA	0.817	1.82	0.106	0.985
4	4ev6A	0.801	1.91	0.119	1.000
5	2yfaA	0.799	1.80	0.108	0.970
6	5j1fA	0.792	1.88	0.075	1.000
7	4cemA2	0.776	1.93	0.060	1.000
8	3ck6E2	0.766	2.30	0.090	1.000
9	5j1iA	0.761	1.85	0.092	0.970
10	2cmrA	0.754	2.28	0.090	0.985

(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	0.11	82	1kzuB	BCL	Rep, Mult	52,55,56,59,60
2	0.09	58	1gtwB	NUC	Rep, Mult	32,35,36,38,39,40,42
3	0.08	50	3a5tA	NUC	Rep, Mult	39,43,46,47,50,53
4	0.06	47	4d2eB	78N	Rep, Mult	56,60,61,64
5	0.06	37	4xk81	CLA	Rep, Mult	44,45,48,49,52
6	0.06	47	4j9zB	1KP	Rep, Mult	58,61,62
7	0.06	52	4c31D	III	Rep, Mult	47,50,51,53,54,57
8	0.05	42	4tt3G	III	Rep, Mult	51,52,55,56,59
9	0.05	35	4atiB	NUC	Rep, Mult	44,47,48,51
10	0.05	32	1nwqC	NUC	Rep, Mult	35,36,39,40,42,43,44
11	0.00	1	2qjtA	MN	Rep, Mult	41,44
12	0.00	1	3q84M	CA	Rep, Mult	16,28,29
13	0.00	1	2y20A	ZN	Rep, Mult	3,22
14	0.00	1	3n3uA	ZN	Rep, Mult	21,28

	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	0.227	3brtA	0.459	1.27	0.029	0.522	2.7.11.10	NA
2	0.218	1qleD	0.492	2.20	0.025	0.597	1.9.3.1	30,36
3	0.207	3brvC	0.491	1.79	0.103	0.567	2.7.11.10	46
4	0.194	1wt6B	0.561	1.44	0.056	0.627	2.7.11.1	50,60
5	0.165	3e7kH	0.556	1.39	0.087	0.627	2.7.11.1	44
6	0.152	2h8nA	0.594	1.51	0.120	0.642	3.5.1.98	41
7	0.100	1vp7B	0.700	2.34	0.048	0.925	3.1.11.6	20,25
8	0.066	1urfA	0.588	2.31	0.045	0.776	2.7.11.13	41
9	0.060	1m56A	0.622	2.36	0.111	0.910	1.9.3.1	NA
10	0.060	2wl2B	0.643	3.26	0.090	0.985	5.99.1.3	NA
11	0.060	2nztA	0.641	3.04	0.104	0.910	2.7.1.1	45
12	0.060	2pg0A	0.656	2.69	0.046	0.866	1.3.99.3	18
13	0.060	1jkuA	0.622	2.57	0.090	0.881	1.11.1.6	NA
14	0.060	1jnrA	0.620	2.86	0.030	0.851	1.8.99.2	34
15	0.060	3ihrA	0.626	2.13	0.048	0.776	3.4.19.12	NA
16	0.060	1o9iA	0.618	2.58	0.090	0.881	1.11.1.6	NA
17	0.060	1zvuA	0.649	2.94	0.104	0.940	5.99.1.-	NA
18	0.060	1x75B	0.468	2.22	0.121	0.567	5.99.1.3	40
19	0.060	2f4eA	0.264	3.93	0.067	0.507	5.2.1.8	NA
20	0.060	2d0tB	0.665	2.40	0.047	0.910	1.13.11.52	9,42
21	0.060	2v0nA	0.636	3.17	0.104	0.985	2.7.7.65	10
22	0.060	1kt1A	0.658	2.46	0.063	0.940	5.2.1.8	6
23	0.060	3i9wA	0.621	2.86	0.119	1.000	2.7.13.3	13,18,19,20
24	0.060	3b8cA	0.622	2.03	0.030	0.776	3.6.3.6	NA
25	0.060	2hkjA	0.583	3.00	0.115	0.881	5.99.1.3	NA
26	0.060	1ihgA	0.647	1.50	0.075	0.791	5.2.1.8	32
27	0.060	1mc0A	0.644	2.73	0.032	0.925	3.1.4.17	43

(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	0.34	0.740	0.99	0.22	0.82	4cq4A	GO:0004871 GO:0007165 GO:0016020 GO:0016021 GO:0046872
1	0.24	0.941	0.74	0.15	1.00	3zx6A	GO:0004871 GO:0004888 GO:0005886 GO:0005887 GO:0006935 GO:0007165 GO:0016020 GO:0016021 GO:0043200 GO:0043424 GO:0046872 GO:0048870
2	0.22	0.495	0.46	0.03	0.51	2qdqA	GO:0001726 GO:0003779 GO:0005178 GO:0005200 GO:0005737 GO:0005815 GO:0005856 GO:0005886 GO:0005925 GO:0007016 GO:0007044 GO:0007155 GO:0009986 GO:0016020 GO:0017166 GO:0030054 GO:0030274 GO:0030866 GO:0032403 GO:0032587 GO:0042995 GO:0051015 GO:0070062 GO:0070527
3	0.20	0.907	1.00	0.22	1.00	4ctiD	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004721 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0005887 GO:0006470 GO:0007165 GO:0009898 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0046777 GO:0047484
4	0.18	0.551	1.65	0.08	0.64	2w6aA	GO:0001771 GO:0005096 GO:0005737 GO:0005925 GO:0008277 GO:0031267 GO:0042803 GO:0043005 GO:0043547 GO:0045202 GO:0046872 GO:0060996
5	0.18	0.609	1.45	0.04	0.70	4cvoA	GO:0000166 GO:0000303 GO:0003677 GO:0003678 GO:0003682 GO:0004386 GO:0005524 GO:0005634 GO:0005654 GO:0005730 GO:0006281 GO:0006283 GO:0006284 GO:0006290 GO:0006351 GO:0006355 GO:0006362 GO:0006366 GO:0006974 GO:0006979 GO:0007256 GO:0007257 GO:0008022 GO:0008023 GO:0008094 GO:0008630 GO:0009411 GO:0009636 GO:0010165 GO:0010224 GO:0010332 GO:0016787 GO:0030296 GO:0032403 GO:0032784 GO:0032786 GO:0035264 GO:0045494 GO:0045815 GO:0047485 GO:0061098
6	0.17	0.563	0.71	0.03	0.60	2x7rC	GO:0002223 GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0019082 GO:0020002 GO:0030683 GO:0033644 GO:0039654 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036 GO:0075509 GO:0075512
7	0.16	0.597	1.94	0.03	0.78	3c98B	GO:0000149 GO:0001948 GO:0001956 GO:0005484 GO:0005886 GO:0006810 GO:0006836 GO:0006886 GO:0006887 GO:0008021 GO:0008076 GO:0009629 GO:0010701 GO:0010807 GO:0016020 GO:0016021 GO:0016081 GO:0016192 GO:0017022 GO:0017156 GO:0017157 GO:0019855 GO:0019869 GO:0019900 GO:0019904 GO:0030054 GO:0030141 GO:0030672 GO:0030674 GO:0031201 GO:0031410 GO:0031629 GO:0032028 GO:0032940 GO:0033605 GO:0042641 GO:0043005 GO:0043008 GO:0043229 GO:0043234 GO:0044325 GO:0045202 GO:0045921 GO:0045956 GO:0046982 GO:0047485 GO:0048306 GO:0070032 GO:0070033 GO:0070044 GO:2000463
8	0.14	0.756	2.13	0.11	0.99	4i5sB	GO:0000155 GO:0000160 GO:0000166 GO:0005524 GO:0005622 GO:0006355 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0023014
9	0.14	0.687	2.51	0.08	0.99	4lunU	GO:0000184 GO:0003723 GO:0005737 GO:0005844 GO:0006310 GO:0006452 GO:0070478
10	0.14	0.746	2.11	0.12	1.00	3jcfA	GO:0000287 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006824 GO:0015087 GO:0015095 GO:0015693 GO:0016020 GO:0016021 GO:0030001 GO:0046872 GO:0046873 GO:0050897 GO:0051260 GO:0055085 GO:1903830
11	0.14	0.647	2.69	0.04	0.94	4cy4E	GO:0005886 GO:0006810 GO:0006811 GO:0006824 GO:0015087 GO:0015095 GO:0015693 GO:0016020 GO:0016021 GO:0030001 GO:0046873 GO:0055085 GO:0098655 GO:1903830
12	0.14	0.773	1.97	0.11	0.97	2yfbB	GO:0004871 GO:0005886 GO:0006935 GO:0007165 GO:0016020 GO:0016021
13	0.14	0.731	1.89	0.18	0.96	4bivA	GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0043708 GO:0046777
14	0.07	0.558	2.83	0.08	0.76	3d36B
15	0.07	0.829	1.50	0.04	1.00	1fioA	GO:0000149 GO:0000329 GO:0005484 GO:0005546 GO:0005628 GO:0005886 GO:0006886 GO:0006906 GO:0012505 GO:0016020 GO:0016021 GO:0016192 GO:0030437 GO:0031201 GO:0031321 GO:0043325 GO:0048278 GO:0070300 GO:0080025
16	0.07	0.645	2.45	0.09	0.99	2xheB	GO:0000149 GO:0005484 GO:0005886 GO:0006886 GO:0006887 GO:0006906 GO:0012505 GO:0016020 GO:0016021 GO:0016192 GO:0031201 GO:0048278
17	0.07	0.501	3.37	0.02	0.82	4by1A	GO:0001055 GO:0001172 GO:0003677 GO:0003899 GO:0003968 GO:0005634 GO:0005665 GO:0006351 GO:0006366 GO:0016740 GO:0016779 GO:0019985 GO:0043566 GO:0046872
18	0.07	0.703	2.20	0.06	1.00	4cemB	GO:0000184 GO:0001889 GO:0003723 GO:0005634 GO:0005737 GO:0005829 GO:0006406 GO:0031100 GO:0035145 GO:0042162 GO:0048471
19	0.07	0.511	3.18	0.02	0.82	1nikA	GO:0001055 GO:0001172 GO:0003677 GO:0003899 GO:0003968 GO:0005634 GO:0005665 GO:0006351 GO:0006366 GO:0016740 GO:0016779 GO:0019985 GO:0043566 GO:0046872
20	0.07	0.562	3.33	0.12	0.90	2hn1A	GO:0005886 GO:0006810 GO:0006811 GO:0006824 GO:0015087 GO:0015095 GO:0015693 GO:0016020 GO:0016021 GO:0030001 GO:0046873 GO:0055085 GO:1903830

Consensus prediction of GO terms

Molecular Function	GO:0046872	GO:0099600	GO:0038023	GO:0019901	GO:0008092	GO:0005102	GO:0044877	GO:0019904	GO:0050839	GO:0005198	GO:0004673	GO:0016791	GO:0035639	GO:0032550	GO:0032559	GO:0008047	GO:0051020	GO:0046983	GO:0030695	GO:0042802
GO-Score	0.59	0.48	0.48	0.48	0.43	0.43	0.43	0.43	0.43	0.43	0.39	0.39	0.39	0.39	0.39	0.37	0.37	0.37	0.37	0.37
Biological Processes	GO:0001101	GO:0006928	GO:1901700	GO:0010243	GO:0042330	GO:0051674	GO:0030168	GO:0032507	GO:0034329	GO:0030865	GO:0034109	GO:0030036	GO:0035556	GO:0018202	GO:0080134	GO:0044710	GO:0016311	GO:0006970	GO:0006468	GO:0043087	GO:0009988	GO:0007186	GO:0016358	GO:0051345	GO:0046649	GO:0009966
GO-Score	0.48	0.48	0.48	0.48	0.48	0.48	0.43	0.43	0.43	0.43	0.43	0.43	0.39	0.39	0.39	0.39	0.39	0.39	0.39	0.37	0.37	0.37	0.37	0.37	0.37	0.37
Cellular Component	GO:0031256	GO:0031988	GO:0001726	GO:0031253	GO:0044430	GO:0015630	GO:1903561	GO:0098562	GO:0005887	GO:0097458	GO:0005925	GO:0005737
GO-Score	0.43	0.43	0.43	0.43	0.43	0.43	0.43	0.39	0.39	0.37	0.36	0.36

(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 Rv2998A

[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]