I-TASSER results

Input Sequence in FASTA format

>protein (57 residues)
MTPRTDEGAAAPCLMPDVTMPVKRGDARGALGVGPALFVVSVSSSLVRARSCRCTAD

Predicted Secondary Structure

Sequence	20 40 \| \| MTPRTDEGAAAPCLMPDVTMPVKRGDARGALGVGPALFVVSVSSSLVRARSCRCTAD
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCEEEHCCEEHCCC
Conf.Score	999888776677667876666666776665578877999985554344334565589
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 \| \| MTPRTDEGAAAPCLMPDVTMPVKRGDARGALGVGPALFVVSVSSSLVRARSCRCTAD
Prediction	744546743313133441433154453431333331211132344234345252458
	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

                   |                   |

Sec.Str
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEHCCCEEEHCCEEHCCC
MTPRTDEGAAAPCLMPDVTMPVKRGDARGALGVGPALFVVSVSSSLVRARSCRCTAD

3azoA5

0.31

0.30

0.95

0.78

MUSTER

LTPVSAVGGADPVLLPEV---AEEFTGEGPSDVRRFLAAVPLDGSAAADRSVRELSD

2kakA

0.18

0.16

0.86

0.81

dPPAS

TCGCGEHCGCNPCACGREGTPSGRANRRANCSCGAACNCASCGSATAPG--------

1kvpA1

0.35

0.33

0.96

0.82

wdPPAS

--PVTTKFRDVPNLTPLIFRDNKRTIKTGQLGIGPAGFLVAQNTAQARAIPSNLWAD

4o1hA

0.31

0.30

0.96

0.78

wMUSTER

VTAEADATAVLPALLP--TVRVRAPEVTALLDAGHRVILLDARSDLASAKSCRGTGE

1kvpA1

0.41

0.32

0.77

0.64

wPPAS

--PVTTK-------VPNLSTPLNKG--RGQLGIGPAGFLVAQNTA--RAIPSNLWAD

2jkuA

0.36

0.21

0.58

0.80

dPPAS2

----TSSVLRSP--MPGVAVSVKPGDA---VAEGQEICVIEA---------------

1kvpA1

0.35

0.33

0.96

0.93

PPAS

--PVTTKFRDVPNLTPLIFRDNKRTIKTGQLGIGPAGFLVAQNTAQARAIPSNLWAD

2kirA

0.33

0.19

0.58

0.94

Env-PPAS

--------INVKCSLPQQCIPCK--DA----GM---RFGKCMN------KKCRCYS-

5a1uE3

0.25

0.21

0.84

0.74

MUSTER

---KHEEAASAIVNLPGCS---AK-ELAPAVSVLQ-LFC-SSPKAALRVRTLNKVAM

3u1iA

0.15

0.11

0.68

0.80

dPPAS

------------DLTVEKAADVTWEEEAEQTGVSHNLMITVDDDGTMRIKD------

(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=-2.65

Estimated TM-score = 0.41±0.14

Estimated RMSD = 8.4±4.5Å

Download Model 2

C-score=-3.26

Download Model 3

C-score=-3.06

Download Model 4

C-score=-4.13

Download Model 5

C-score=-3.55

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	2vb0A	0.448	3.60	0.071	0.912
2	3gocA	0.448	3.73	0.073	0.860
3	3zv8A	0.446	3.58	0.036	0.895
4	1h8mA	0.444	3.33	0.067	0.789
5	3gc6A	0.439	3.48	0.113	0.842
6	2vjwA	0.434	4.07	0.055	0.895
7	2eg9A1	0.430	2.95	0.061	0.772
8	4g3kA	0.427	3.69	0.037	0.860
9	1fujA	0.427	3.96	0.053	0.912
10	2b0aA	0.426	3.91	0.053	0.947

(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	0.08	5	4tsmA	TMO	Rep, Mult	9,10
2	0.08	5	1bunA	NA	Rep, Mult	32,33,34,49
3	0.06	4	2fogA	ETF	Rep, Mult	5,41,47
4	0.06	4	3e49D	IMD	Rep, Mult	3,6,51
5	0.05	3	4xj7B	ADN	Rep, Mult	13,15,54
6	0.05	3	3r8xA	MET	Rep, Mult	22,30,31,32,54
7	0.03	2	5kueA	MG	Rep, Mult	38,40,47,49
8	0.02	1	3r8xA	MOE	Rep, Mult	13,15,47,48
9	0.02	1	4brsA	MG	Rep, Mult	55,57
10	0.02	1	3e49C	IMD	Rep, Mult	14,15,36,38
11	0.02	1	1i95H	WO2	Rep, Mult	28,29
12	0.02	1	3iovA	CA	Rep, Mult	23,26
13	0.02	1	2j5tF	GLU	Rep, Mult	6,8,9,23
14	0.02	1	4n99A	CA	Rep, Mult	42,43

	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	1oqsE	0.380	3.27	0.093	0.754	3.1.1.4	9,13,36
2	0.060	3khdB	0.395	3.85	0.060	0.807	2.7.1.40	30,36
3	0.060	2zchP	0.396	4.02	0.071	0.895	3.4.21.77	29
4	0.060	1le6A	0.412	3.38	0.087	0.789	3.1.1.4	NA
5	0.060	2fmtA	0.413	3.86	0.074	0.877	2.1.2.9	NA
6	0.060	2nsmA	0.401	3.88	0.055	0.807	3.4.17.3	NA
7	0.060	2zgcA	0.414	4.15	0.158	0.912	3.4.21.-	NA
8	0.060	2j8lB	0.341	4.17	0.058	0.825	3.4.21.27	38,51
9	0.060	1ozyB	0.399	3.69	0.021	0.807	3.1.1.4	24
10	0.060	1pkyA	0.401	4.07	0.120	0.842	2.7.1.40	41
11	0.060	1aokA	0.395	3.29	0.136	0.772	3.1.1.4	NA
12	0.060	1le7A	0.340	3.79	0.036	0.737	3.1.1.4	NA
13	0.060	2w36B	0.419	3.69	0.074	0.842	3.1.21.7	NA
14	0.060	1p7oA	0.410	3.72	0.022	0.807	3.1.1.4	NA
15	0.060	1fujA	0.427	3.96	0.053	0.912	3.4.21.76	NA
16	0.060	1m6kA	0.411	3.77	0.075	0.842	3.5.2.6	NA
17	0.060	1vipA	0.384	3.35	0.070	0.754	3.1.1.4	NA
18	0.060	3i7fA	0.400	4.26	0.111	0.912	6.1.1.12	NA
19	0.060	1fujC	0.339	4.14	0.073	0.807	3.4.21.76	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	0.287	3.62	0.05	0.58	3osyA	GO:0004197 GO:0006508 GO:0008233
1	0.07	0.442	3.66	0.09	0.89	2b0fA	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006260 GO:0006351 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019062 GO:0030430 GO:0030683 GO:0033644 GO:0034220 GO:0039503 GO:0039520 GO:0039522 GO:0039540 GO:0039544 GO:0039611 GO:0039618 GO:0039657 GO:0039664 GO:0039690 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0044694 GO:0046718 GO:0051259 GO:0075509
2	0.07	0.403	3.60	0.06	0.82	5aoyA	GO:0000287 GO:0003677 GO:0003723 GO:0003727 GO:0004518 GO:0004519 GO:0005634 GO:0005730 GO:0005737 GO:0006281 GO:0016787 GO:0016888 GO:0016891 GO:0043566 GO:0046872 GO:0090502
3	0.07	0.415	3.65	0.06	0.82	3romB	GO:0001666 GO:0003953 GO:0005634 GO:0005829 GO:0005886 GO:0007165 GO:0007204 GO:0007565 GO:0009725 GO:0009986 GO:0016020 GO:0016021 GO:0016740 GO:0016787 GO:0016798 GO:0016849 GO:0030307 GO:0030890 GO:0032024 GO:0032355 GO:0032526 GO:0032570 GO:0033194 GO:0034097 GO:0042493 GO:0043066 GO:0043231 GO:0045779 GO:0045892 GO:0045893 GO:0045907 GO:0050135 GO:0050853 GO:0060292 GO:0070062 GO:0070555 GO:0097190
4	0.06	0.439	3.48	0.11	0.84	3gc6A	GO:0003953 GO:0005886 GO:0008152 GO:0009986 GO:0016020 GO:0016787 GO:0016798 GO:0016849 GO:0030890 GO:0042493 GO:0043066 GO:0045892 GO:0045893 GO:0050853 GO:0070062
5	0.06	0.415	3.35	0.06	0.81	2eg9A	GO:0001666 GO:0003953 GO:0005634 GO:0005829 GO:0005886 GO:0007204 GO:0007565 GO:0009725 GO:0009986 GO:0016020 GO:0016021 GO:0016740 GO:0016787 GO:0016798 GO:0016849 GO:0030307 GO:0030890 GO:0032024 GO:0032355 GO:0032526 GO:0032570 GO:0033194 GO:0034097 GO:0042493 GO:0043066 GO:0043231 GO:0045779 GO:0045892 GO:0045893 GO:0045907 GO:0050135 GO:0050853 GO:0060292 GO:0070062 GO:0070555
6	0.06	0.422	3.73	0.07	0.86	3ga2A	GO:0000287 GO:0004518 GO:0004519 GO:0005737 GO:0006281 GO:0006974 GO:0016787 GO:0043737 GO:0046872 GO:0090305
7	0.06	0.290	4.59	0.10	0.72	3zwmC	GO:0003953 GO:0007338 GO:0016023 GO:0016740 GO:0016787 GO:0031410 GO:0050135
8	0.06	0.283	4.51	0.06	0.68	3pu7A	GO:0004784 GO:0005507 GO:0005737 GO:0006801 GO:0008270 GO:0009507 GO:0009536 GO:0016209 GO:0016491 GO:0019430 GO:0034599 GO:0046872 GO:0055114 GO:0071486
9	0.06	0.448	3.73	0.07	0.86	3gocA	GO:0000287 GO:0004518 GO:0004519 GO:0005737 GO:0006281 GO:0006974 GO:0016787 GO:0043737 GO:0046872 GO:0090305
10	0.06	0.277	4.28	0.07	0.67	5bnfB	GO:0003953 GO:0005886 GO:0009986 GO:0016020 GO:0016021 GO:0016798 GO:0016849 GO:0030890 GO:0042493 GO:0043066 GO:0045892 GO:0045893 GO:0050853 GO:0070062
11	0.06	0.265	3.40	0.10	0.54	4n0vA	GO:0016740
12	0.06	0.316	3.66	0.02	0.60	2j92A	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006351 GO:0006417 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019030 GO:0019062 GO:0019082 GO:0030430 GO:0033644 GO:0034220 GO:0039520 GO:0039525 GO:0039544 GO:0039611 GO:0039690 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0046718 GO:0051259 GO:0075509 GO:0075512
13	0.06	0.444	3.33	0.07	0.79	1h8mA	GO:0000149 GO:0000324 GO:0005484 GO:0005768 GO:0005794 GO:0005886 GO:0006810 GO:0006887 GO:0006888 GO:0006891 GO:0006906 GO:0016020 GO:0016021 GO:0016192 GO:0016409 GO:0016740 GO:0031201 GO:0042144
14	0.06	0.343	3.94	0.09	0.75	4nspA	GO:0000287 GO:0003677 GO:0003723 GO:0003727 GO:0004518 GO:0004519 GO:0005634 GO:0005730 GO:0005737 GO:0006281 GO:0016787 GO:0016888 GO:0016891 GO:0043566 GO:0046872 GO:0090305 GO:0090502
15	0.06	0.362	3.92	0.09	0.75	3km1A	GO:0004784 GO:0005507 GO:0005737 GO:0006801 GO:0008270 GO:0009507 GO:0009536 GO:0016209 GO:0016491 GO:0019430 GO:0034599 GO:0046872 GO:0055114 GO:0071486
16	0.06	0.450	3.55	0.07	0.89	3ruoA	GO:0000166 GO:0001172 GO:0003723 GO:0003724 GO:0003968 GO:0004197 GO:0004386 GO:0005198 GO:0005216 GO:0005524 GO:0006351 GO:0006508 GO:0006810 GO:0006811 GO:0008233 GO:0008234 GO:0016020 GO:0016032 GO:0016740 GO:0016779 GO:0016787 GO:0017111 GO:0018144 GO:0019012 GO:0019028 GO:0019062 GO:0030430 GO:0033644 GO:0034220 GO:0039694 GO:0039707 GO:0044161 GO:0044162 GO:0044385 GO:0046718 GO:0051259
17	0.06	0.368	3.93	0.06	0.81	4xpuB	GO:0000287 GO:0004518 GO:0004519 GO:0005737 GO:0006281 GO:0006974 GO:0016787 GO:0043737 GO:0046872 GO:0090305
18	0.06	0.365	4.17	0.04	0.79	3hhdC	GO:0001649 GO:0003824 GO:0004312 GO:0004313 GO:0004314 GO:0004315 GO:0004316 GO:0004317 GO:0004319 GO:0004320 GO:0005737 GO:0005739 GO:0005794 GO:0005829 GO:0005886 GO:0005913 GO:0006084 GO:0006629 GO:0006631 GO:0006633 GO:0008144 GO:0008152 GO:0009058 GO:0015939 GO:0016020 GO:0016295 GO:0016296 GO:0016297 GO:0016491 GO:0016740 GO:0016787 GO:0016788 GO:0016829 GO:0019171 GO:0030879 GO:0031177 GO:0031325 GO:0035338 GO:0042470 GO:0042587 GO:0042802 GO:0042803 GO:0044822 GO:0047117 GO:0047451 GO:0055114 GO:0070062 GO:0070402 GO:0071353 GO:0098609 GO:0098641 GO:0102132

Consensus prediction of GO terms

Molecular Function	GO:0003824
GO-Score	0.33
Biological Processes	GO:0050853	GO:0030890	GO:0045893	GO:0045892	GO:0043066	GO:0042493	GO:0039707	GO:0039690	GO:0051259	GO:0097190	GO:0039664	GO:0032570	GO:0001666	GO:0045779	GO:0001172	GO:0030307	GO:0019062	GO:0032526	GO:0039520	GO:0075509	GO:0032024	GO:0039611	GO:0090502	GO:0034220	GO:0032355	GO:0018144	GO:0006281	GO:0044694	GO:0060292	GO:0007204	GO:0045907	GO:0007565	GO:0070555	GO:0006260	GO:0033194	GO:0039522	GO:0039544
GO-Score	0.13	0.13	0.13	0.13	0.13	0.13	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07	0.07
Cellular Component	GO:0005886	GO:0070062	GO:0009986	GO:0005829	GO:0016021	GO:0039618	GO:0044162	GO:0005730	GO:0044385
GO-Score	0.13	0.13	0.13	0.07	0.07	0.07	0.07	0.07	0.07

(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 Rv0666

[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]