I-TASSER results

Input Sequence in FASTA format

>protein (81 residues)
MRAIVGDCVIHIMPMGTGVELSKLADLALDIGRSVGCSAYENDFTLPDIPTQWRNQPLGW
YTQGLAPYLPGLSDPKDAAEG

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MRAIVGDCVIHIMPMGTGVELSKLADLALDIGRSVGCSAYENDFTLPDIPTQWRNQPLGWYTQGLAPYLPGLSDPKDAAEG
Prediction	CCCEHCCEEEEEEHCCCCCEHHHHHHHHHHHCCCCCCCCHCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHCCC
Conf.Score	965656579999868876445778889998676547644457888999987546888745554455568999996664589
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MRAIVGDCVIHIMPMGTGVELSKLADLALDIGRSVGCSAYENDFTLPDIPTQWRNQPLGWYTQGLAPYLPGLSDPKDAAEG
Prediction	742231401020233345241441251024224424143355613145134614743232225323421442643654488
	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

CCCEHCCEEEEEEHCCCCCEHHHHHHHHHHHCCCCCCCCHCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHCCC
MRAIVGDCVIHIMPMGTGVELSKLADLALDIGRSVGCSAYENDFTLPDIPTQWRNQPLGWYTQGLAPYLPGLSDPKDAAEG

2i3aD

0.29

0.26

0.89

0.83

MUSTER

EAAVLGGHDAVFLALPHGH-SAVLAQQLSPETLIIDCGA---DFRLTD-AAVWER----FYHAGSWPYLPELPGARDQLRG

4kv2A

0.14

0.94

0.82

dPPAS

TRTILTGRRMTDLVLPAAVPMETYIDDTVAVLVLEDTPADVLGGFDFTAQGVWAFARP-----GSPPLKLDQSDDAGVVDG

1du2A

0.25

0.19

0.75

0.78

wdPPAS

--------------MLKNLDQTEMDKVNVDLAAA-GV-AFKERYNMPVIAEA-REQPRSWFRERLIAHLSRLPEPKLK---

1se7A

0.36

0.28

0.79

0.65

wMUSTER

------------M-YDAAKSQEERDKVNVDLAASV---AYKERLNIPVIAEQ-REQPLTYFMERLRHYLPKGSDPKDAVKK

1du2A

0.26

0.20

0.75

0.67

wPPAS

--------------MLKNLDQTEMDKVNVDLAAA-GV-AFKERYNMPVIAEA-REQPLSWFRERLIAHLSRLPEPK--LK-

5d8dA3

0.27

0.20

0.74

0.72

dPPAS2

I-SFLNG---QPLPV-IRLQEKKLQALCLRAFQAVGAEGWGRDAMQEQ----------G------NFWLPGMTSPKAAKAG

1du2A

0.25

0.19

0.75

0.73

PPAS

--------------MLKNLDQTEMDKVNVDL-AAAGV-AFKERYNMPVIAEA-REQPRSWFRERLIAHLSRLPEPKLK---

1du2A

0.24

0.19

0.77

0.85

Env-PPAS

--------------MLKNLDQTEMDKVNVDL-AAAGV-AFKERYNMPVIAEAVREQPRSWFRERLIAHLSRLPEPKLK---

3qtdA

0.26

0.22

0.86

0.81

MUSTER

ITLYAGQRKGSASTSATGEAIRETVAAALAIARHTS----EDECGLAD-AALARELP------ELDLYHPWSLSPEQAVER

1pyvA

0.15

0.10

0.65

0.78

dPPAS

---------------ASRRLLASLLRQSAQRGGGLISRSLGNSIPKSASRASSRASPKGFLLNRAVQY-------------

(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=-2.82

Estimated TM-score = 0.39±0.13

Estimated RMSD = 9.6±4.6Å

Download Model 2

C-score=-3.94

Download Model 3

C-score=-3.75

Download Model 4

C-score=-4.89

Download Model 5

C-score=-4.23

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	5i68A2	0.550	3.04	0.029	0.852
2	4yntA	0.532	3.20	0.056	0.827
3	1gpeA	0.531	3.24	0.056	0.852
4	1cf3A	0.530	3.28	0.042	0.852
5	1ldfA	0.527	3.71	0.038	0.889
6	4zqvA	0.515	3.89	0.055	0.876
7	2abmA	0.514	3.60	0.114	0.864
8	4udpA	0.514	3.75	0.115	0.926
9	2gkpA	0.509	4.13	0.042	0.889
10	2nxxB	0.507	3.53	0.013	0.840

(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	3	2iv0A	ZN	Rep, Mult	26,30
2	0.05	2	1stxA	MN	Rep, Mult	20,43,48,49
3	0.05	2	1gpeA	UUU	Rep, Mult	7,41,56
4	0.05	2	1bssA	CA	Rep, Mult	43,48,49
5	0.05	2	1swiC	BNZ	Rep, Mult	21,25
6	0.02	1	1bssA	CA	Rep, Mult	20,43
7	0.02	1	3rykA	POP	Rep, Mult	43,73,76,77
8	0.02	1	1zalB	PO4	Rep, Mult	5,6,7,32,36,37
9	0.02	1	3kcuA	MA5	Rep, Mult	10,25,26,28,29,32
10	0.02	1	1zalA	PO4	Rep, Mult	30,31,32,37
11	0.02	1	2wsc3	CLA	Rep, Mult	73,76
12	0.02	1	1fx8A	GOL	Rep, Mult	29,30,33,56,57,59
13	0.02	1	1f8iB	MG	Rep, Mult	7,48
14	0.02	1	2o01L	CLA	Rep, Mult	58,61

	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	1aldA	0.488	4.08	0.089	0.876	4.1.2.13	NA
2	0.060	1adoA	0.446	3.72	0.041	0.704	4.1.2.13	NA
3	0.060	2is3B	0.466	4.00	0.051	0.815	3.1.13.-	NA
4	0.060	2is3A	0.466	3.84	0.055	0.790	3.1.13.-	NA
5	0.060	1zkjA	0.477	4.34	0.087	0.901	3.5.2.6	76
6	0.060	2w22A	0.338	4.58	0.070	0.728	3.1.1.3	NA
7	0.060	1ygpA	0.469	4.10	0.038	0.852	2.4.1.1	NA
8	0.060	1ebfA	0.428	3.37	0.097	0.704	1.1.1.3	NA
9	0.060	1xfbA	0.448	3.26	0.052	0.667	4.1.2.13	NA
10	0.060	2inrA	0.470	4.04	0.067	0.864	5.99.1.-	NA
11	0.060	2b3lA	0.467	3.48	0.078	0.716	3.4.11.18	NA
12	0.060	3dpiA	0.474	3.53	0.091	0.790	6.3.1.5	28,43
13	0.060	1y5xD	0.475	3.64	0.025	0.827	2.4.2.29	7
14	0.060	1gpeA	0.531	3.24	0.056	0.852	1.1.3.4	NA
15	0.060	2fonB	0.467	4.48	0.077	0.901	1.3.3.6	NA
16	0.060	2qz6A	0.477	4.30	0.100	0.901	3.5.2.6	NA
17	0.060	2ja2A	0.468	3.82	0.055	0.802	6.1.1.17	NA
18	0.060	2gbzA	0.470	3.77	0.065	0.815	3.1.-.-	NA
19	0.060	1irxB	0.494	3.85	0.122	0.852	6.1.1.6	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	0.531	3.24	0.06	0.85	1gpeA	GO:0005576 GO:0016491 GO:0016614 GO:0046562 GO:0050660 GO:0055114
1	0.07	0.532	3.20	0.06	0.83	4yntA	GO:0016491 GO:0016614 GO:0050660 GO:0055114
2	0.07	0.455	3.20	0.03	0.77	3fimB	GO:0000166 GO:0016491 GO:0016614 GO:0047682 GO:0050660 GO:0055114
3	0.07	0.497	3.30	0.03	0.84	3gdnA	GO:0016491 GO:0016614 GO:0016829 GO:0046593 GO:0050660 GO:0050898 GO:0055114
4	0.07	0.465	3.60	0.03	0.80	4mjwA	GO:0000166 GO:0016491 GO:0016614 GO:0019285 GO:0033713 GO:0050660 GO:0055114
5	0.07	0.491	3.60	0.04	0.89	5hsaA	GO:0005777 GO:0005782 GO:0015945 GO:0016491 GO:0016614 GO:0046188 GO:0047639 GO:0050660 GO:0055114
6	0.07	0.389	4.76	0.05	0.84	1o5wC	GO:0005739 GO:0005741 GO:0006584 GO:0008131 GO:0016020 GO:0016021 GO:0016491 GO:0042135 GO:0042424 GO:0042428 GO:0042443 GO:0050660 GO:0051378 GO:0055114
7	0.07	0.455	3.68	0.01	0.80	4qi6A	GO:0004553 GO:0005576 GO:0005975 GO:0016491 GO:0016614 GO:0030248 GO:0050660 GO:0055114
8	0.07	0.394	4.27	0.03	0.83	4qi7A	GO:0004553 GO:0005576 GO:0005975 GO:0016491 GO:0016614 GO:0030248 GO:0047735 GO:0050660 GO:0055114
9	0.06	0.455	3.84	0.12	0.81	1kdgB	GO:0000272 GO:0005576 GO:0005975 GO:0016491 GO:0016614 GO:0030245 GO:0046872 GO:0047735 GO:0050660 GO:0055114
10	0.06	0.399	3.45	0.06	0.63	2x7iA	GO:0000166 GO:0004496 GO:0005524 GO:0005737 GO:0008152 GO:0008299 GO:0016301 GO:0016310 GO:0016740 GO:0016773
11	0.06	0.414	3.83	0.06	0.72	2q7vA	GO:0000166 GO:0004791 GO:0005737 GO:0016491 GO:0019430 GO:0055114
12	0.06	0.385	4.91	0.03	0.86	4a79A	GO:0005739 GO:0005740 GO:0005741 GO:0005743 GO:0008131 GO:0009055 GO:0009636 GO:0010044 GO:0010269 GO:0014063 GO:0016020 GO:0016021 GO:0016491 GO:0021762 GO:0032496 GO:0042420 GO:0042493 GO:0042803 GO:0045471 GO:0045964 GO:0048545 GO:0050660 GO:0050665 GO:0051412 GO:0055114 GO:0070062
13	0.06	0.530	3.28	0.04	0.85	1cf3A	GO:0005576 GO:0016491 GO:0016614 GO:0046562 GO:0050660 GO:0055114
14	0.06	0.393	4.29	0.07	0.77	3fbsB	GO:0000166 GO:0016491 GO:0055114
15	0.06	0.416	3.53	0.05	0.67	1a0cA	GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
16	0.06	0.377	3.74	0.03	0.67	5hloB	GO:0001816 GO:0002376 GO:0002523 GO:0002526 GO:0002544 GO:0002793 GO:0005509 GO:0005576 GO:0005615 GO:0005634 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006914 GO:0006915 GO:0006919 GO:0006935 GO:0006954 GO:0008017 GO:0008270 GO:0010043 GO:0014002 GO:0016020 GO:0018119 GO:0030307 GO:0030593 GO:0032119 GO:0032496 GO:0032602 GO:0035662 GO:0042060 GO:0042742 GO:0045087 GO:0045471 GO:0046872 GO:0050544 GO:0050727 GO:0050729 GO:0050786 GO:0050832 GO:0051092 GO:0051493 GO:0070062 GO:0070488 GO:2001244
17	0.06	0.399	3.70	0.04	0.67	4oicB	GO:0003824 GO:0004721 GO:0004722 GO:0006470 GO:0016787 GO:0043169 GO:0046872
18	0.06	0.433	3.96	0.01	0.84	3t37A	GO:0000166 GO:0016491 GO:0016614 GO:0050660 GO:0055114

Consensus prediction of GO terms

Molecular Function	GO:0000166	GO:0050662	GO:0003824
GO-Score	0.58	0.58	0.41
Biological Processes	GO:0044710
GO-Score	0.58
Cellular Component	GO:0005576
GO-Score	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 Rv0750

[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]