I-TASSER results

Input Sequence in FASTA format

>protein (87 residues)
MLVLLVAVLVTAVYAFVHAALQRPDAYTAADKLTKPVWLVILGAAVALASILYPVLGVLG
MAMSACASGVYLVDVRPKLLEIQGKSR

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MLVLLVAVLVTAVYAFVHAALQRPDAYTAADKLTKPVWLVILGAAVALASILYPVLGVLGMAMSACASGVYLVDVRPKLLEIQGKSR
Prediction	HHHHHHHHHHHHHHHHHHHHHCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHCCCCC
Conf.Score	678999999999999999987765666545777755777999999999999977788999999999999998744577888666889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MLVLLVAVLVTAVYAFVHAALQRPDAYTAADKLTKPVWLVILGAAVALASILYPVLGVLGMAMSACASGVYLVDVRPKLLEIQGKSR
Prediction	433333333322331102003437501512444523100101332333233343343333333232022113210332057247688
	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

HHHHHHHHHHHHHHHHHHHHHCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHCCCCC
MLVLLVAVLVTAVYAFVHAALQRPDAYTAADKLTKPVWLVILGAAVALASILYPVLGVLGMAMSACASGVYLVDVRPKLLEIQGKSR

4x5mA

0.10

0.09

0.93

1.09

MUSTER

ILLTGLFAAFFTTFAFAPQSI---KTIRT--RNTEVVMYIMFLTGVISWIAYGIMRSDFAVLIANIVTLFLAAPV-LVITLINRRKK

5a6eB

0.10

0.09

0.89

1.16

wPPAS

ILICTLLCLVFTGTCGIQHLERAGEKLSLFK----SFYFCIVTFSTV---WPSQLLVVIMICVALVVLPLQFEELVYLWMERQK---

2x2vA

0.13

0.10

0.77

1.45

dPPAS2

FLGAAIAAGLAAVAGAIAVAIIVKATIEGTTRQ------PELRGTLQTLMFIGVPLAEAVPIIAIVISLLILF--------------

4qncA

0.13

0.11

0.86

1.17

PPAS

ENLIGYVAAFLTTVSFLPQVL---RVVMT--KQTRRNMYIMFFLGVVLWFVYGILRSDLPIILANVVTLFFVTII-YKLTE------

4rngA

0.09

0.08

0.89

1.05

MUSTER

NNLIGIIAGAITTSALIPQAL---KIYKT--KSARLAMFIFMAIGITLWFFYGVLIKEIPVILANLISLILIFLI-IFMKIRY----

4qncA

0.13

0.11

0.86

1.07

wPPAS

ENLIGYVAAFLTTVSFLPQVL---RVVMT--KQTRRNMYIMFFLGVVLWFVYGILRSDLPIILANVVTLFFVTII-YKLTE------

2yevC

0.11

0.08

0.72

1.30

dPPAS2

-VYIALFALGAALVTLFFYLILNPRVLTTEG----ETFDLRFVLFMLLLILLAAGTVALMLLIGKAHH-------------------

4x5mA

0.09

0.08

0.87

1.17

PPAS

ILLTGLFAAFFTTFAFAPQSI---KTIRT--RNTEVVMYIMFLTGVISWIAYGIMRSDFAVLIANIVTLFLAAPVINRRKK------

4qncA

0.13

0.11

0.86

1.05

MUSTER

ENLIGYVAAFLTTVSFLPQVL---RVVMT--KQTRRNMYIMFFLGVVLWFVYGILRSDLPIILANVVTLFFVTII-YKLTE------

4x5mA

0.11

0.09

0.86

1.05

wPPAS

ILLTGLFAAFFTTFAFAPQSI---KTIRT--RNTEMYIMFLTGVISWIAYGIMRFAVLIANIVTLFLAAPVLVI-INRRKK------

(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 = 0.57±0.15

Estimated RMSD = 6.1±3.8Å

Download Model 2

C-score=-3.66

Download Model 3

C-score=-3.84

Download Model 4

C-score=-3.73

Download Model 5

C-score=-4.40

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	4rngA	0.769	1.90	0.064	0.897
2	4qncA	0.763	1.86	0.077	0.897
3	4x5mA	0.751	1.97	0.098	0.931
4	4ev6A	0.718	2.76	0.080	0.989
5	3ck6E2	0.711	2.75	0.105	0.989
6	4qndA	0.701	2.53	0.084	0.919
7	3nvoA	0.695	2.70	0.106	0.966
8	2iubG	0.691	2.70	0.035	0.943
9	4y21A	0.690	2.83	0.107	0.954
10	3euhB2	0.688	2.92	0.092	0.989

(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	0.30	107	3bknC	HEM	Rep, Mult	40,43,44,47,66,70,73,74,76,77
2	0.06	23	4uc1B	Z0P	Rep, Mult	39,46,71,72,75,78
3	0.06	20	4dyuA	ZN	Rep, Mult	77,81
4	0.03	12	2yfcB	MN	Rep, Mult	70,71,74
5	0.03	12	3ze3B	78N	Rep, Mult	68,71,72,75,79,80
6	0.02	6	3qbkA	22B	Rep, Mult	39,75,79,82
7	0.01	4	4hfdA	MBR	Rep, Mult	47,50,51,54,69
8	0.01	3	4ryqA	MPG	Rep, Mult	46,53,60,61,65,68
9	0.01	4	4ryrA	MPG	Rep, Mult	45,46,53,61,64,65,68
10	0.01	5	2yxhA	MG	Rep, Mult	46,72
11	0.00	1	3tkyB	N7I	Rep, Mult	4,9,37,51,55
12	0.00	1	2rb1X	261	Rep, Mult	23,27
13	0.00	2	3rpeA	FAD	Rep, Mult	11,27
14	0.00	1	2nw8B	TRP	Rep, Mult	13,63,64,67,71

	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	0.210	1vp7B	0.558	1.96	0.169	0.678	3.1.11.6	42,49,65,69
2	0.168	1yvwC	0.583	2.43	0.068	0.713	3.6.1.31	71
3	0.123	2a7wK	0.569	2.46	0.056	0.701	3.6.1.31	44,79
4	0.118	3c90A	0.554	2.67	0.092	0.724	3.6.1.31	30,47
5	0.115	1urfA	0.566	2.14	0.044	0.667	2.7.11.13	74
6	0.068	1wcrA	0.624	3.53	0.134	0.943	2.7.1.69	NA
7	0.066	1yxbG	0.519	2.80	0.097	0.678	3.6.1.31	47,73
8	0.060	2wlaA	0.608	3.43	0.069	0.782	1.16.3.1	9,65
9	0.060	3ee4A	0.610	3.81	0.057	0.919	1.17.4.1	NA
10	0.060	1mhyD	0.595	3.56	0.047	0.977	1.14.13.25	NA
11	0.060	1xvgC	0.623	3.76	0.071	0.966	1.14.13.25	NA
12	0.060	1uzrB	0.583	3.63	0.046	0.862	1.17.4.1	NA
13	0.060	2epoB	0.643	3.19	0.048	0.931	3.2.1.52	NA
14	0.060	1js4A	0.584	3.45	0.098	0.919	3.2.1.4	NA
15	0.060	2noxB	0.655	2.96	0.057	0.943	1.13.11.11	NA
16	0.060	3a68R	0.600	3.58	0.069	0.851	1.16.3.1	68
17	0.060	1r03A	0.617	3.44	0.057	0.851	1.16.3.1	NA
18	0.060	2ix6A	0.598	3.49	0.112	0.897	1.3.3.6	NA
19	0.060	2jg0A	0.584	3.35	0.072	0.793	3.2.1.28	18
20	0.060	3iayA	0.584	3.57	0.140	0.966	2.7.7.7	NA
21	0.060	3hf1B	0.587	3.57	0.036	0.897	1.17.4.1	NA
22	0.060	2j62A	0.630	3.42	0.061	0.919	3.2.1.52	NA
23	0.060	1eumE	0.589	3.31	0.023	0.828	1.16.3.1	NA
24	0.060	2d0tB	0.667	2.94	0.128	0.931	1.13.11.52	NA
25	0.060	3cegB	0.616	2.72	0.100	0.874	6.3.2.19	73
26	0.060	3es3A	0.613	3.31	0.046	0.828	1.16.3.1	14,39

(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	0.766	2.00	0.08	0.91	4qncB	GO:0005355 GO:0005886 GO:0006810 GO:0008643 GO:0015758 GO:0016020 GO:0016021 GO:0042803 GO:1904659
1	0.28	0.741	2.06	0.10	0.94	4x5mB	GO:0005886 GO:0006810 GO:0008643 GO:0016020 GO:0016021
2	0.27	0.790	1.87	0.06	0.91	4rngC	GO:0016020 GO:0016021
3	0.15	0.695	2.70	0.11	0.97	3nvoA	GO:0005385 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006829 GO:0016020 GO:0016021 GO:0030001 GO:0046873 GO:0055085 GO:0071577 GO:0098655
4	0.15	0.548	2.85	0.07	0.80	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
5	0.12	0.710	2.53	0.06	0.97	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
6	0.12	0.501	1.73	0.07	0.56	1z0kB	GO:0000011 GO:0005768 GO:0005829 GO:0005886 GO:0006810 GO:0006895 GO:0006896 GO:0006897 GO:0007596 GO:0008270 GO:0010008 GO:0010009 GO:0015031 GO:0016020 GO:0016197 GO:0017137 GO:0031901 GO:0034058 GO:0034498 GO:0043231 GO:0046872 GO:0070062 GO:0090160 GO:1903358
7	0.10	0.514	1.44	0.10	0.56	1z0jB	GO:0000011 GO:0005768 GO:0005829 GO:0005886 GO:0006810 GO:0006895 GO:0006896 GO:0006897 GO:0007596 GO:0008270 GO:0010008 GO:0010009 GO:0015031 GO:0016020 GO:0016197 GO:0017137 GO:0031901 GO:0034058 GO:0034498 GO:0043231 GO:0046872 GO:0070062 GO:0090160 GO:1903358
8	0.09	0.539	3.28	0.14	0.83	5c8dE	GO:0003677 GO:0006355 GO:0031419 GO:0046872
9	0.08	0.359	1.68	0.06	0.43	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
10	0.07	0.537	3.24	0.04	0.82	4bkqA	GO:0004318 GO:0006629 GO:0006631 GO:0006633 GO:0016491 GO:0051287 GO:0055114
11	0.07	0.476	3.70	0.06	0.83	4b2tg	GO:0000166 GO:0002199 GO:0005524 GO:0005737 GO:0005832 GO:0005874 GO:0005886 GO:0006457 GO:0007339 GO:0043209 GO:0044297 GO:0044822 GO:0046931 GO:0051082 GO:0070062 GO:1901998
12	0.07	0.501	3.57	0.06	0.83	4b2tG	GO:0000166 GO:0002199 GO:0005524 GO:0005737 GO:0005832 GO:0005874 GO:0005886 GO:0006457 GO:0007339 GO:0043209 GO:0044297 GO:0044822 GO:0046931 GO:0051082 GO:0070062 GO:1901998
13	0.06	0.711	2.75	0.10	0.99	3ck6E	GO:0005886 GO:0016020 GO:0016021 GO:0030001 GO:0046873 GO:0055085
14	0.06	0.327	4.69	0.04	0.60	4e16A	GO:0008152 GO:0008168 GO:0009236 GO:0016740 GO:0032259 GO:0046026 GO:0055114
15	0.06	0.350	3.70	0.00	0.60	2rijA	GO:0005737 GO:0008652 GO:0008666 GO:0009085 GO:0009089 GO:0016740 GO:0016746 GO:0019877
16	0.06	0.329	3.89	0.09	0.60	3nphB	GO:0009579 GO:0015979 GO:0016020 GO:0030089 GO:0042651
17	0.06	0.284	4.34	0.03	0.54	2mibA	GO:0000122 GO:0000165 GO:0000187 GO:0001660 GO:0001666 GO:0001934 GO:0002439 GO:0005102 GO:0005125 GO:0005149 GO:0005576 GO:0005615 GO:0005737 GO:0005764 GO:0005776 GO:0005829 GO:0006144 GO:0006954 GO:0006955 GO:0007204 GO:0007568 GO:0007584 GO:0007611 GO:0007613 GO:0008210 GO:0008285 GO:0009100 GO:0009408 GO:0009743 GO:0010193 GO:0010243 GO:0010332 GO:0010575 GO:0010628 GO:0010629 GO:0010829 GO:0010942 GO:0014050 GO:0014070 GO:0019221 GO:0019742 GO:0019904 GO:0030141 GO:0030213 GO:0030593 GO:0030638 GO:0030728 GO:0030730 GO:0031410 GO:0031622 GO:0031663 GO:0031982 GO:0032308 GO:0032355 GO:0032496 GO:0032611 GO:0032725 GO:0032729 GO:0032755 GO:0032757 GO:0032874 GO:0033092 GO:0033198 GO:0033280 GO:0033591 GO:0034116 GO:0035176 GO:0035234 GO:0035505 GO:0035634 GO:0035690 GO:0036270 GO:0036273 GO:0042060 GO:0042102 GO:0042346 GO:0042493 GO:0043065 GO:0043122 GO:0043123 GO:0043278 GO:0043407 GO:0043434 GO:0043491 GO:0043507 GO:0045080 GO:0045086 GO:0045410 GO:0045429 GO:0045471 GO:0045665 GO:0045687 GO:0045766 GO:0045833 GO:0045840 GO:0045893 GO:0045944 GO:0046330 GO:0046627 GO:0048711 GO:0050766 GO:0050768 GO:0050796 GO:0050900 GO:0050995 GO:0050996 GO:0050999 GO:0051044 GO:0051091 GO:0051092 GO:0051384 GO:0051781 GO:0060559 GO:0070062 GO:0070164 GO:0070374 GO:0070487 GO:0071222 GO:0071236 GO:0071260 GO:0071310 GO:0071333 GO:0071396 GO:0071398 GO:0071407 GO:0071414 GO:0071548 GO:0071639 GO:0090023 GO:0097192 GO:1903140 GO:2000173 GO:2000178 GO:2000778 GO:2001240
18	0.06	0.259	3.97	0.02	0.47	1vioA	GO:0000455 GO:0001522 GO:0003723 GO:0005829 GO:0006364 GO:0009451 GO:0009982 GO:0016853 GO:0016866
19	0.06	0.275	4.13	0.02	0.51	1ybyB	GO:0003746 GO:0005737 GO:0006412 GO:0006414 GO:0043043
20	0.06	0.359	3.53	0.06	0.55	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:0015149	GO:0042802	GO:0046983	GO:0072509	GO:0046915	GO:0046914
GO-Score	0.57	0.57	0.57	0.31	0.31	0.31
Biological Processes	GO:0035428	GO:0098662	GO:0000041	GO:0070838	GO:0051259
GO-Score	0.57	0.31	0.31	0.31	0.31
Cellular Component	GO:0016021	GO:0031226
GO-Score	0.73	0.57

(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 Rv0476

[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]