I-TASSER results

Input Sequence in FASTA format

>protein (109 residues)
MVAVLTYARQLGFCRSTPPTIPHSRNQLVNKTAGQAAVAESWADRVSPGAVTHATGAMCP
TLGAHQFEPNQVRCTACLTRTLSCRIFRRRRELPVVGLASGDPLHPALG

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MVAVLTYARQLGFCRSTPPTIPHSRNQLVNKTAGQAAVAESWADRVSPGAVTHATGAMCPTLGAHQFEPNQVRCTACLTRTLSCRIFRRRRELPVVGLASGDPLHPALG
Prediction	CCCHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCEEHCCCCCCCCCCCCCCCCCCEEHHHHHHHHHHHHHHHHHHCCCCEHCCCCCCCCCCCC
Conf.Score	9546777788776567999998756788888876778888887647987545445665677776567886444456777777889998765687555468988887789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MVAVLTYARQLGFCRSTPPTIPHSRNQLVNKTAGQAAVAESWADRVSPGAVTHATGAMCPTLGAHQFEPNQVRCTACLTRTLSCRIFRRRRELPVVGLASGDPLHPALG
Prediction	5220232144232046334424454442245334433225413642443323433423033233451545413021013431304114444713022115444234448
	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                 100

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCHHHHHHHHCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCEEHCCCCCCCCCCCCCCCCCCEEHHHHHHHHHHHHHHHHHHCCCCEHCCCCCCCCCCCC
MVAVLTYARQLGFCRSTPPTIPHSRNQLVNKTAGQAAVAESWADRVSPGAVTHATGAMCPTLGAHQFEPNQVRCTACLTRTLSCRIFRRRRELPVVGLASGDPLHPALG

1tmqB

0.18

0.17

0.91

0.64

MUSTER

--SVGTSCI-MAI--PHNP-LDSCRWYVSTRTCGPRLATQEMKARIPAEAVRILMDGVVTSSGQHEGRLLQDLCPRQVQRAFAPKLVTEVENLATI---HGGPFCLSL-

2ndjA

0.11

0.09

0.80

0.58

dPPAS

-----------------METTNGTETWYESLHAVLKALNATLHSNLLCRPGPGLGPDNQTEERRASLPGRDMFLFAVTVGSLILGYTRSRKV-----DKRSDPYHVYIK

4fzwC1

0.24

0.18

0.75

0.60

wdPPAS

GVMTLTLNR------------PERLNSFNDEMHAQLAECLKQVER-DDTILTGAGRGFC---GQDLNAPD----LGMSVERFYNPLVRRLAKLPVICAVNGV-------

2yguA

0.19

0.17

0.92

0.65

wMUSTER

NKELKIIRKDVAECRTLPKCGNQPDDPLARVDVWHCAMAKR-YDNPDPAVIKERSMKMCTKIIT---DPANVNCKKVASRCVDRET-NRQKAVNIIGLRAG----TVLA

1lxhA

0.40

0.21

0.53

0.57

wPPAS

----IR-------CFITPDITS--------KDCGHVCYTKTWCDRVDLGC--AAT---CPT-----VKTGDIQC--CST---NCNPFTRKR--P---------------

4fzwC1

0.24

0.18

0.76

0.62

dPPAS2

GVMTLTLNR------------PERLNSFNDEMHAQLAECLKQVER-DDTILTGAGRGFCA--GQDLNAPD----LGMSVERFYNPLVRRLAKLPVICAVNGV-------

1tmqB

0.18

0.17

0.91

0.70

PPAS

--SVGTSCI-MAI--PHNP-LDSCRWYVSTRTCGVRLATQEMKARIPAEAVRILMDGVVTSSGQHEGRLLQDLCPRQVQRAFAPKLVTEVENLATI---HGGPFCLSL-

3znuA

0.22

0.17

0.80

0.72

Env-PPAS

M---LYLVRTVNL----PRNLD--PREEERLKASEKARSRTLQEQ---GQWRYLTGKYG-NISV--FD---VNSHDELHEILWSLPFFPYLTIDVEPLSH----HPRVG

2yguA

0.18

0.17

0.95

0.64

MUSTER

NKELKIIRKDVAECRTLPKCGNQPDDPLARVDVWHCAMAKR-YDNPDPAVIKERSMKMCTKIIT---DPANVNCKKVASRCVDRET-NRQKAVNIIGLRAGVAETTVLA

5m1hA1

0.11

0.08

0.75

0.57

dPPAS

VIPIQHIRSVTG-------EPPRNPREIPIWLGRNAPAIDGVFPVTTPDLRCRIINAILGGNIGLSLTPGDCLTWDSAVATLFIRTHGT--------------------

(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=-2.61

Estimated TM-score = 0.41±0.14

Estimated RMSD = 9.8±4.6Å

Download Model 2

C-score=-3.98

Download Model 3

C-score=-4.92

Download Model 4

C-score=-4.95

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	1gxmB	0.559	3.73	0.099	0.927
2	4b8bA	0.545	3.86	0.105	0.862
3	3pvlA1	0.545	3.32	0.076	0.844
4	5t5iA	0.534	4.07	0.084	0.835
5	3peuB	0.533	4.24	0.069	0.917
6	5f3yA1	0.526	3.53	0.033	0.835
7	1zt2B	0.523	4.13	0.082	0.853
8	2dlaA	0.522	4.33	0.060	0.899
9	4hh0A	0.522	3.74	0.092	0.789
10	3bl2A	0.520	3.84	0.047	0.789

(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	3	4f3wA	ZN	Rep, Mult	59,77,84
2	0.06	2	3fdmC	III	Rep, Mult	86,88,89,92
3	0.06	2	2b3zA	ZN	Rep, Mult	53,74,84
4	0.03	1	2wse1	CLA	Rep, Mult	3,12
5	0.03	1	3dvuA	III	Rep, Mult	7,10,11,16,17,21,41,42,47,54
6	0.03	1	1ysgA	TN1	Rep, Mult	43,46,86
7	0.03	1	3g2fA	MG	Rep, Mult	26,44
8	0.03	1	3rrnB	IHP	Rep, Mult	80,83,84
9	0.03	1	4dlmA	ZN	Rep, Mult	44,91
10	0.03	1	1ysgA	4FC	Rep, Mult	36,39,40,54,78,79,82
11	0.03	1	1dpmA	ZN	Rep, Mult	23,53
12	0.03	1	2d8uA	ZN	Rep, Mult	59,65,68,77,84

	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	2w00B	0.511	4.00	0.083	0.853	3.1.21.3	NA
2	0.060	2g50D	0.484	3.61	0.069	0.752	2.7.1.40	NA
3	0.060	2q3rA	0.491	4.44	0.042	0.853	1.3.1.42	6
4	0.060	1bwlA	0.503	4.33	0.051	0.862	1.6.99.1	NA
5	0.060	1bwkA	0.504	4.31	0.051	0.862	1.6.99.1	NA
6	0.060	2a3eA	0.484	3.85	0.067	0.771	3.2.1.14	NA
7	0.060	2uxwA	0.492	4.56	0.048	0.881	1.3.99.-	NA
8	0.060	2ebaA	0.489	4.42	0.040	0.862	1.3.99.7	3,8
9	0.060	1pklG	0.480	4.28	0.068	0.771	2.7.1.40	NA
10	0.060	2gq3A	0.507	3.77	0.056	0.798	2.3.3.9	NA
11	0.060	1ll6A	0.485	3.92	0.065	0.789	3.2.1.14	11
12	0.060	1w9pA	0.488	3.88	0.065	0.789	3.2.1.14	NA
13	0.060	1clcA	0.496	4.41	0.093	0.872	3.2.1.4	NA
14	0.060	1icpA	0.494	4.31	0.052	0.853	1.3.1.42	94
15	0.060	2z1mA	0.486	3.98	0.082	0.761	4.2.1.47	68,73
16	0.060	1hkiA	0.502	4.00	0.067	0.798	3.2.1.14	NA
17	0.060	3m1gA	0.494	4.50	0.030	0.853	2.5.1.18	NA
18	0.060	2vtfA	0.501	4.06	0.067	0.807	3.2.1.96	NA
19	0.060	1d8cA	0.488	3.84	0.044	0.807	2.3.3.9	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	0.378	4.37	0.02	0.66	3pvlA	GO:0000146 GO:0000166 GO:0001750 GO:0001845 GO:0001917 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005737 GO:0005765 GO:0005829 GO:0005856 GO:0005902 GO:0005938 GO:0006810 GO:0006886 GO:0006909 GO:0007040 GO:0007600 GO:0007601 GO:0007605 GO:0016324 GO:0016459 GO:0019904 GO:0030030 GO:0030048 GO:0030507 GO:0030898 GO:0031477 GO:0032391 GO:0032403 GO:0032420 GO:0042470 GO:0042472 GO:0042490 GO:0042491 GO:0042803 GO:0043531 GO:0045202 GO:0047485 GO:0048563 GO:0048839 GO:0050953 GO:0050957 GO:0051015 GO:0051875 GO:0051904 GO:0060088 GO:0060113 GO:0060122 GO:1990435
1	0.07	0.524	3.49	0.06	0.83	5f3yA	GO:0000166 GO:0003774 GO:0003779 GO:0005524 GO:0005737 GO:0005856 GO:0005902 GO:0005903 GO:0016459 GO:0030154 GO:0042995 GO:0070062 GO:0090651 GO:1904970
2	0.07	0.513	3.68	0.07	0.82	4j8sA	GO:0000122 GO:0000289 GO:0000932 GO:0004535 GO:0005615 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006351 GO:0006355 GO:0006417 GO:0006977 GO:0007275 GO:0010606 GO:0016020 GO:0017148 GO:0019904 GO:0030014 GO:0030015 GO:0030331 GO:0031047 GO:0032947 GO:0033147 GO:0035195 GO:0042974 GO:0043231 GO:0044822 GO:0048387 GO:0060213 GO:0061014 GO:0070016 GO:0090503 GO:1900153 GO:2000036
3	0.07	0.455	4.58	0.05	0.83	3pzdA	GO:0000166 GO:0001726 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005547 GO:0005730 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005938 GO:0006810 GO:0007165 GO:0008360 GO:0016020 GO:0016459 GO:0022409 GO:0030027 GO:0030175 GO:0030507 GO:0030705 GO:0030898 GO:0031527 GO:0032433 GO:0038096 GO:0042995 GO:0043005 GO:0043025 GO:0051015 GO:0051489 GO:0060002
4	0.07	0.430	4.47	0.07	0.76	3au4A	GO:0000166 GO:0001726 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005547 GO:0005730 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005938 GO:0006810 GO:0007165 GO:0008360 GO:0016020 GO:0016459 GO:0022409 GO:0030027 GO:0030175 GO:0030507 GO:0030705 GO:0030898 GO:0031527 GO:0032433 GO:0038096 GO:0042995 GO:0043005 GO:0043025 GO:0051015 GO:0051489 GO:0060002
5	0.07	0.559	3.73	0.10	0.93	1gxmB	GO:0004553 GO:0005975 GO:0016829 GO:0030246 GO:0030247
6	0.07	0.537	4.02	0.07	0.91	3peuB	GO:0000822 GO:0005543 GO:0005634 GO:0005643 GO:0005737 GO:0006397 GO:0006406 GO:0006446 GO:0006449 GO:0006810 GO:0008047 GO:0015031 GO:0016020 GO:0016973 GO:0031369 GO:0031965 GO:0043085 GO:0044614 GO:0051028
7	0.07	0.454	4.11	0.03	0.73	3cmgA	GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
8	0.07	0.479	3.61	0.08	0.74	1r76A	GO:0016829
9	0.07	0.544	3.73	0.09	0.86	4b8bB	GO:0000288 GO:0000289 GO:0000749 GO:0000932 GO:0005634 GO:0005737 GO:0006351 GO:0006355 GO:0006357 GO:0006368 GO:0007124 GO:0017148 GO:0030015 GO:0032947 GO:0032968 GO:0051726
10	0.06	0.458	3.90	0.01	0.76	4pjwA	GO:0000775 GO:0000785 GO:0005634 GO:0005654 GO:0005694 GO:0005730 GO:0005829 GO:0005886 GO:0007049 GO:0007059 GO:0007062 GO:0007067 GO:0015629 GO:0016020 GO:0016925 GO:0032876 GO:0045111 GO:0051301 GO:0051321
11	0.06	0.386	4.77	0.08	0.76	3qmjA	GO:0003824 GO:0008152
12	0.06	0.404	4.35	0.05	0.70	5cvdA	GO:0005634 GO:0005654 GO:0005737 GO:0006480 GO:0007051 GO:0007059 GO:0008168 GO:0008276 GO:0016740 GO:0018011 GO:0018012 GO:0018016 GO:0032259 GO:0035572 GO:0035573 GO:0071885
13	0.06	0.364	4.45	0.03	0.64	3ofvB	GO:0004045 GO:0005737 GO:0006412 GO:0016787
14	0.06	0.393	4.58	0.03	0.69	4tlvA	GO:0003950 GO:0005576 GO:0005886 GO:0009405 GO:0016020 GO:0016740 GO:0016757
15	0.06	0.423	4.53	0.05	0.77	4p1nB	GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016301 GO:0016310
16	0.06	0.356	4.74	0.04	0.69	2c0zA	GO:0008830 GO:0016853 GO:0017000 GO:0043642
17	0.06	0.365	4.35	0.05	0.64	3o74B	GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0009750
18	0.06	0.324	4.74	0.11	0.61	2kxsA	GO:0001825 GO:0005516 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0005911 GO:0005912 GO:0005913 GO:0005921 GO:0005923 GO:0007043 GO:0007605 GO:0014704 GO:0016020 GO:0016323 GO:0016324 GO:0016327 GO:0019904 GO:0030054 GO:0035329 GO:0043296 GO:0045177 GO:0046581 GO:0090557 GO:0098609 GO:0098641 GO:1901350

Consensus prediction of GO terms

Molecular Function	GO:0035639	GO:0032559	GO:0008092	GO:0032550	GO:0032403	GO:0042623
GO-Score	0.48	0.48	0.48	0.48	0.37	0.37
Biological Processes	GO:0051234
GO-Score	0.37
Cellular Component	GO:0044430	GO:0015629	GO:0043234	GO:0099568	GO:0071944
GO-Score	0.48	0.48	0.48	0.37	0.37

(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 Rv3612c

[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]