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I-TASSER results for job id Rv0096

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

 Input Sequence in FASTA format
 Predicted Secondary Structure
 Predicted Solvent Accessibility
 Predicted Normalized B-facotr
 Top 10 threading templates used by I-TASSER
 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.)
 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.)


 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
10.06 4 1mz9E VDY Rep, Mult 147,151,154
20.03 2 1w5cB CLA Rep, Mult 144,151
30.03 2 2gm9A 3TH Rep, Mult 85,89,92,102
40.03 2 6gpbA GLC Rep, Mult 78,79,81,82,95,98,99
50.03 2 1exvB 700 Rep, Mult 110,113,154,158
60.03 2 2zb2A A46 Rep, Mult 40,42,43,71,75
70.02 1 1wauA SO4 Rep, Mult 15,17,53
80.02 1 3ovnA MPV Rep, Mult 124,128
90.02 1 3k3wA CA Rep, Mult 126,134
100.02 1 3rj1A SE Rep, Mult 140,143
110.02 1 1ystM BPH Rep, Mult 94,97,98,101
120.02 1 2z3iD BLS Rep, Mult 54,56
130.02 1 1k4yA MAN Rep, Mult 153,157
140.02 1 3e1nE UNK Rep, Mult 158,188
150.02 1 1l7xA 700 Rep, Mult 80,82,110,114
160.02 1 2w0sB BVP Rep, Mult 21,25,28
170.02 1 2g38B MN Rep, Mult 146,149,150
180.02 1 3ehnA NLC Rep, Mult 36,54,58,68,251,253
190.02 1 3bd7A CKB Rep, Mult 57,65,67,69,72
200.02 1 3r6wA NFZ Rep, Mult 78,94,122

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

RankCscoreECPDB
Hit
TM-scoreRMSDaIDENaCovEC NumberActive Site Residues
10.0602vdcA0.3587.480.0430.6031.4.1.13NA
20.0601ea0A0.3427.510.0530.5771.4.1.13NA
30.0603ig5A0.3607.320.0410.6036.3.2.2NA
40.0602wyhA0.3607.330.0360.6003.2.1.24NA
50.0602qllA0.3627.150.0460.6002.4.1.1NA
60.0603gzkA0.3597.180.0520.5883.2.1.4NA
70.0601i8qA0.3747.280.0510.6314.2.2.1110
80.0601fa9A0.3727.320.0530.6262.4.1.1NA
90.0601h54B0.3706.990.0390.5852.4.1.8NA
100.0601j0mA0.3747.200.0490.6184.2.2.12NA
110.0601fmiA0.3596.000.0580.5253.2.1.113NA
120.0602eabA0.3767.520.0580.6373.2.1.6334
130.0601e1yA0.3826.940.0590.6052.4.1.1127
140.0602qnoA0.3656.250.0560.5403.2.1.444
150.0601w6jA0.3906.710.0420.5905.4.99.7NA
160.0601nxcA0.3626.540.0400.5423.2.1.113106
170.0603g4dA0.3596.870.0300.5704.2.3.13NA
180.0601f1sA0.3747.340.0480.6334.2.2.1114,194
190.0602jg0A0.3767.110.0610.6093.2.1.2835

(a)CscoreEC is the confidence score for the EC number prediction. CscoreEC 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)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa 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

Homologous GO templates in PDB 
RankCscoreGOTM-scoreRMSDaIDENaCovPDB HitAssociated GO Terms
00.150.7713.720.070.893cghA GO:0046872
10.140.7643.820.090.894pucB GO:0046872
20.080.6534.190.070.793mx3A GO:0046872
30.060.2516.340.060.374mpqA GO:0003824 GO:0008152 GO:0016829
40.060.2267.500.060.393nwrA GO:0000287 GO:0015977 GO:0016984
50.060.2167.270.040.364p3mB GO:0003824 GO:0004372 GO:0005737 GO:0006544 GO:0006545 GO:0006563 GO:0006730 GO:0008652 GO:0016740 GO:0019264 GO:0030170 GO:0035999
60.060.2006.330.050.303io0A GO:0005198
70.060.2207.720.040.381p5hA GO:0003824 GO:0005737 GO:0008152 GO:0008410 GO:0016740 GO:0033608 GO:0033611
80.060.1605.690.050.221ou0B GO:0009236 GO:0016993
90.060.1695.430.060.234j8pA GO:0000166 GO:0010181
100.060.1304.060.090.163lhrB GO:0003676 GO:0003677 GO:0003700 GO:0005634 GO:0006351 GO:0006355 GO:0008270 GO:0042552 GO:0043565 GO:0045892 GO:0046872
110.060.1144.120.050.144bhxB GO:0000122 GO:0000981 GO:0003676 GO:0003700 GO:0005634 GO:0005654 GO:0005737 GO:0006351 GO:0006355 GO:0006915 GO:0010468 GO:0046872
120.060.1265.160.060.173gv1A
130.060.1034.360.080.133wztE GO:0003980 GO:0006486 GO:0016740 GO:0097359
140.060.1124.640.050.141shmA
150.060.0944.640.070.123ccdA GO:0004674 GO:0005737 GO:0005829 GO:0006468 GO:0006810 GO:0008047 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0019197 GO:0043085 GO:0045819
160.060.0813.980.040.102mgvA GO:0008658
170.060.7563.630.090.874f7aA
180.060.7483.780.090.873sghA


Consensus prediction of GO terms
 
Molecular Function GO:0046872
GO-Score 0.33
Biological Processes GO:0015977
GO-Score 0.06
Cellular Component
GO-Score

(a)CscoreGO 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)RMSDa is the RMSD between residues that are structurally aligned by TM-align.
(d)IDENa 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 CscoreGO 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.