I-TASSER results

Input Sequence in FASTA format

>protein (45 residues)
MVRKHAFHWRYDSTEELELLNQLWQLVSLRLNFFTPTKKALGFRP

Predicted Secondary Structure

Sequence	20 40 \| \| MVRKHAFHWRYDSTEELELLNQLWQLVSLRLNFFTPTKKALGFRP
Prediction	CCEEEEEEEHCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCC
Conf.Score	976886899769999999999999999998874566655555689
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 \| \| MVRKHAFHWRYDSTEELELLNQLWQLVSLRLNFFTPTKKALGFRP
Prediction	644531332314356225104411520443343232344346458
	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

CCEEEEEEEHCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCC
MVRKHAFHWRYDSTEELELLNQLWQLVSLRLNFFTPTKKALGFRP

4r8gE

0.16

1.00

0.71

MUSTER

LIRGFILRHSPRCPENAFFLDHVRASFLLNLRRQLPRNVLDTSWP

2fmlA1

0.11

0.09

0.80

1.52

dPPAS

---------QFASKAEEKNYYERQASLAEFLTWYHQQELPEYEKP

2fmlA1

0.11

0.09

0.80

1.13

wdPPAS

---------QFASKAEEKNYYERQASLAEFLTWYHQQELPEYEKP

2nxoA

0.14

0.13

0.93

0.77

wMUSTER

TLAKYFTTLDFRGAPQLEAVTEFARRVGPT---GFPADVKVELKP

2fi2A1

0.28

0.22

0.80

0.97

wPPAS

AARLRFRCFHYEATGPQEALAQLRELCRQWLR---PEVR------

2fmlA1

0.11

0.09

0.80

1.70

dPPAS2

---------QFASKAEEKNYYERQASLAEFLTWYHQQELPEYEKP

2fmlA1

0.11

0.09

0.80

1.46

PPAS

---------QFASKAEEKNYYERQASLAEFLTWYHQQELPEYEKP

2x7bA2

0.18

0.16

0.87

1.20

Env-PPAS

------LEVRVSNYPAIALYEKLFKKVKVLKGYYADGEDYLMARP

1irxB

0.16

1.00

0.71

MUSTER

VLIKQGHIPRDLSKEDVERVKLRINLARNWVKKYAPEDVKFSILE

4tq1B

0.16

0.11

0.71

1.45

dPPAS

----------QTAAWRKQIFQQLTERTKRELENFRHYEQAVE---

(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 = 6.7±4.0Å

Download Model 2

C-score=-2.36

Download Model 3

C-score=-2.64

Download Model 4

C-score=-3.65

Download Model 5

C-score=-2.97

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	4ui9J	0.586	2.03	0.047	0.956
2	1u6gC	0.580	2.50	0.045	0.956
3	1rw9A1	0.573	2.41	0.068	0.978
4	4zyoA	0.569	2.56	0.068	0.956
5	3s4wA	0.562	2.62	0.091	0.978
6	5ifeC3	0.562	2.36	0.022	0.956
7	3zn3A	0.562	2.49	0.045	0.978
8	4k6jA	0.561	2.57	0.111	0.978
9	1nf1A	0.560	2.77	0.111	1.000
10	5hafA	0.558	2.13	0.154	0.867

(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	0.18	10	3davB	NA	Rep, Mult	13,15,16
2	0.10	6	1xrmA	ALA	Rep, Mult	17,20
3	0.08	5	3fu5A	IMD	Rep, Mult	20,21,24,33
4	0.05	3	1r4vA	ZN	Rep, Mult	15,18
5	0.04	2	2wvfA	FMT	Rep, Mult	11,17
6	0.03	2	3k4qA	IHS	Rep, Mult	4,5,10,13,16
7	0.02	1	2xmdA	UUU	Rep, Mult	1,4,33,36
8	0.02	1	2qjtA	MN	Rep, Mult	22,25
9	0.02	1	3mb3A	MB3	Rep, Mult	36,41,43

	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	2v8oA	0.506	3.07	0.047	0.933	3.4.21.91	NA
2	0.060	1yrqI	0.527	2.63	0.049	0.822	1.12.2.1	40
3	0.060	3d2jA	0.520	2.89	0.119	0.889	1.21.3.3	NA
4	0.060	2plaA	0.476	2.76	0.051	0.844	1.1.1.8	NA
5	0.060	1b80A	0.416	3.52	0.023	0.978	1.11.1.14	NA
6	0.060	1h19A	0.557	2.30	0.116	0.933	3.3.2.6	NA
7	0.060	1yqwR	0.528	2.70	0.049	0.822	1.12.2.1	NA
8	0.060	1taeA	0.558	2.28	0.048	0.933	6.5.1.2	NA
9	0.060	2blmA	0.515	2.59	0.068	0.800	3.5.2.6	NA
10	0.060	1h2rL	0.513	2.58	0.073	0.800	1.12.2.1	NA
11	0.060	1n4pB	0.553	2.42	0.070	0.956	2.5.1.59,2.5.1.-	NA
12	0.060	3draA	0.515	2.84	0.047	0.956	2.5.1.58,2.5.1.59	NA
13	0.060	1x0xA	0.520	2.85	0.095	0.933	1.1.1.8	NA
14	0.060	1ho8A	0.547	2.46	0.089	1.000	3.6.3.14	19
15	0.060	1b82A	0.520	2.89	0.023	0.933	1.11.1.14	NA
16	0.060	3hhsB	0.515	2.81	0.044	0.867	1.14.18.1	NA
17	0.060	1gw6A	0.550	2.42	0.114	0.956	3.3.2.6	NA
18	0.060	3jslA	0.513	2.41	0.073	0.889	6.5.1.2	NA
19	0.060	2bhrA	0.540	2.92	0.048	0.911	3.4.21.91	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	0.489	2.94	0.10	0.93	1w3bA	GO:0000123 GO:0000791 GO:0001933 GO:0001934 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0006041 GO:0006110 GO:0006486 GO:0006493 GO:0006915 GO:0007165 GO:0007584 GO:0008047 GO:0008134 GO:0008289 GO:0008375 GO:0010628 GO:0010801 GO:0016020 GO:0016262 GO:0016568 GO:0016740 GO:0016757 GO:0019904 GO:0030854 GO:0030900 GO:0031397 GO:0032868 GO:0032869 GO:0032922 GO:0033137 GO:0035020 GO:0042277 GO:0042588 GO:0043005 GO:0043025 GO:0043085 GO:0043981 GO:0043982 GO:0043984 GO:0043995 GO:0043996 GO:0045793 GO:0045862 GO:0045944 GO:0046626 GO:0046972 GO:0048015 GO:0048029 GO:0048312 GO:0048511 GO:0051571 GO:0060548 GO:0061087 GO:0070207 GO:0070208 GO:0070688 GO:0071222 GO:0071300 GO:0071333 GO:0080182 GO:0090315 GO:0090526 GO:0097237 GO:0097363 GO:1900038 GO:1900182 GO:1903428
1	0.07	0.518	2.91	0.12	0.93	5a31F	GO:0005634 GO:0005654 GO:0005680 GO:0005737 GO:0005813 GO:0005819 GO:0005829 GO:0005876 GO:0007091 GO:0008283 GO:0016567 GO:0019903 GO:0031145 GO:0042787 GO:0043161 GO:0051436 GO:0051437 GO:0051439 GO:0070979
2	0.07	0.520	2.62	0.10	0.84	4nrhB	GO:0006950
3	0.07	0.584	2.05	0.05	0.96	5a31J	GO:0005634 GO:0005654 GO:0005680 GO:0005737 GO:0005813 GO:0005815 GO:0005819 GO:0005829 GO:0005856 GO:0005876 GO:0007049 GO:0007067 GO:0007088 GO:0008283 GO:0016567 GO:0031145 GO:0042787 GO:0043161 GO:0051301 GO:0051436 GO:0051437 GO:0051439 GO:0070979
4	0.07	0.509	3.08	0.07	0.91	4jhrA	GO:0000132 GO:0000166 GO:0000922 GO:0001965 GO:0005092 GO:0005737 GO:0005856 GO:0005938 GO:0007052 GO:0030695 GO:0042802 GO:0045177 GO:0050790 GO:0051661 GO:0060487 GO:0097431
5	0.07	0.486	3.04	0.04	0.98	1ya0B	GO:0000184 GO:0005634 GO:0005737 GO:0005829 GO:0006406 GO:0035303 GO:0042162 GO:0045111 GO:0051721
6	0.07	0.491	2.75	0.12	0.96	4xifA	GO:0000123 GO:0000791 GO:0001933 GO:0001934 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0006041 GO:0006110 GO:0006486 GO:0006493 GO:0006915 GO:0007165 GO:0007584 GO:0008047 GO:0008134 GO:0008289 GO:0008375 GO:0010628 GO:0010801 GO:0016020 GO:0016262 GO:0016568 GO:0016740 GO:0016757 GO:0019904 GO:0030854 GO:0030900 GO:0031397 GO:0032868 GO:0032869 GO:0032922 GO:0033137 GO:0035020 GO:0042277 GO:0042588 GO:0043005 GO:0043025 GO:0043085 GO:0043981 GO:0043982 GO:0043984 GO:0043995 GO:0043996 GO:0045793 GO:0045862 GO:0045944 GO:0046626 GO:0046972 GO:0048015 GO:0048029 GO:0048312 GO:0048511 GO:0051571 GO:0060548 GO:0061087 GO:0070207 GO:0070208 GO:0070688 GO:0071222 GO:0071300 GO:0071333 GO:0080182 GO:0090315 GO:0090526 GO:0097237 GO:0097363 GO:1900038 GO:1900182 GO:1903428
7	0.07	0.548	2.74	0.09	0.98	3jcmG	GO:0000244 GO:0000398 GO:0005634 GO:0005681 GO:0006396 GO:0006397 GO:0008380 GO:0046540 GO:0071001 GO:0071013
8	0.07	0.509	3.03	0.05	0.96	5dseC	GO:0005737 GO:0005829 GO:0005886 GO:0016020 GO:0046854 GO:0090002
9	0.07	0.499	2.58	0.00	0.96	4hnwA	GO:0004596 GO:0005737 GO:0006474 GO:0017196 GO:0022626 GO:0031415 GO:0031416
10	0.07	0.490	2.77	0.07	0.89	3sz7A	GO:0004721 GO:0006470 GO:0016787
11	0.07	0.490	2.93	0.00	0.93	4hnyC	GO:0004596 GO:0005737 GO:0006474 GO:0017196 GO:0022626 GO:0031415 GO:0031416
12	0.07	0.476	3.02	0.12	0.82	4eqfA	GO:0000268 GO:0005052 GO:0005737 GO:0005778 GO:0005829 GO:0016020 GO:0016560 GO:0030425 GO:0031267 GO:0042391 GO:0043235 GO:0043949 GO:0045185
13	0.07	0.536	2.45	0.05	0.93	2xpiA	GO:0005634 GO:0005680 GO:0005829 GO:0007049 GO:0007067 GO:0031618 GO:0044257 GO:0045842 GO:0051301
14	0.07	0.489	2.82	0.07	0.91	1w3bB	GO:0000123 GO:0000791 GO:0001933 GO:0001934 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005886 GO:0006041 GO:0006110 GO:0006486 GO:0006493 GO:0006915 GO:0007165 GO:0007584 GO:0008047 GO:0008134 GO:0008289 GO:0008375 GO:0010628 GO:0010801 GO:0016020 GO:0016262 GO:0016568 GO:0016740 GO:0016757 GO:0019904 GO:0030854 GO:0030900 GO:0031397 GO:0032868 GO:0032869 GO:0032922 GO:0033137 GO:0035020 GO:0042277 GO:0042588 GO:0043005 GO:0043025 GO:0043085 GO:0043981 GO:0043982 GO:0043984 GO:0043995 GO:0043996 GO:0045793 GO:0045862 GO:0045944 GO:0046626 GO:0046972 GO:0048015 GO:0048029 GO:0048312 GO:0048511 GO:0051571 GO:0060548 GO:0061087 GO:0070207 GO:0070208 GO:0070688 GO:0071222 GO:0071300 GO:0071333 GO:0080182 GO:0090315 GO:0090526 GO:0097237 GO:0097363 GO:1900038 GO:1900182 GO:1903428
15	0.07	0.483	3.23	0.02	0.96	5a31C	GO:0004842 GO:0005622 GO:0005654 GO:0005680 GO:0005829 GO:0006511 GO:0007049 GO:0007067 GO:0007080 GO:0007091 GO:0007096 GO:0016567 GO:0030071 GO:0031145 GO:0042787 GO:0043161 GO:0051301 GO:0051436 GO:0051437 GO:0051439 GO:0070979
16	0.07	0.484	2.62	0.07	0.93	5ganJ	GO:0000244 GO:0000398 GO:0005634 GO:0005681 GO:0006396 GO:0006397 GO:0008380 GO:0046540 GO:0071001 GO:0071013
17	0.07	0.508	3.18	0.10	0.89	5cheE	GO:0009507 GO:0009535 GO:0009536 GO:0009579 GO:0016020 GO:0016021 GO:0031969
18	0.07	0.509	3.12	0.04	0.98	1xnfB	GO:0005886 GO:0007049 GO:0016020 GO:0030674 GO:0051301

Consensus prediction of GO terms

Molecular Function	GO:0008047	GO:0048029	GO:0016262	GO:0097363	GO:0008134	GO:0005547	GO:0046972	GO:0043995	GO:0019904	GO:0042277	GO:0043996	GO:0005092	GO:0019903	GO:0000166	GO:0042802	GO:0001965
GO-Score	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
Biological Processes	GO:0051436	GO:0031145	GO:0051437	GO:0008283	GO:0070979	GO:0043984	GO:0071222	GO:0001934	GO:0006110	GO:0061087	GO:0043981	GO:0045793	GO:1903428	GO:0006493	GO:0070207	GO:0006041	GO:1900038	GO:0060548	GO:0045944	GO:0048015	GO:0030854	GO:0033137	GO:0010801	GO:0080182	GO:0070208	GO:0016568	GO:0043982	GO:0048312	GO:0032922	GO:0006915	GO:0007584	GO:0051571	GO:0035020	GO:0071333	GO:0071300	GO:0046626	GO:0090526	GO:0030900	GO:1900182	GO:0097237	GO:0090315	GO:0051661	GO:0000132	GO:0007091	GO:0051301	GO:0007052	GO:0060487
GO-Score	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	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:0031981	GO:0044444
GO-Score	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 Rv0749A

[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]