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I-TASSER results for job id Rv1887

[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 3 3arch CLA Rep, Mult 269,272,273
20.04 2 3zwiA ASC Rep, Mult 282,289
30.04 2 2a8yA MTA Rep, Mult 67,179
40.04 2 1w5cB CLA Rep, Mult 268,275
50.04 2 2c3oA SF4 Rep, Mult 115,116,117,134,135,213,217
60.02 1 2ybb3 MG Rep, Mult 14,30
70.02 1 2ia5C MG Rep, Mult 140,143
80.02 1 3fcsC IMD Rep, Mult 206,246
90.02 1 1k77A MG Rep, Mult 139,140
100.02 1 3rkoN LFA Rep, Mult 214,217,218,221
110.02 1 5absA ZN Rep, Mult 287,290
120.02 1 1bjyB CTC Rep, Mult 160,164,167
130.02 1 1uf2A III Rep, Mult 216,217,218,258,262,265
140.02 1 1dgjA FES Rep, Mult 136,137,140,146,211,214,217
150.02 1 1y10D CA Rep, Mult 109,180
160.02 1 1z6kA MG Rep, Mult 130,143
170.02 1 3rkoM CA7 Rep, Mult 261,268,269,271,272
180.02 1 3m9iA 3PE Rep, Mult 288,292
190.02 1 2c3oB SF4 Rep, Mult 116,134,135,210,211,214
200.02 1 5ezmA MPG Rep, Mult 21,267

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
10.0601yiqA0.3027.010.0500.5161.1.99.-NA
20.0601b0pA0.3176.800.0570.5211.2.7.1NA
30.0601aorB0.2677.130.0500.4501.2.7.5NA
40.0603ixzA0.3145.810.0310.4633.6.3.10NA
50.0602tohA0.3106.120.0640.4791.14.16.220
60.0602vdcA0.3027.040.0160.5101.4.1.13NA
70.0601eulA0.2896.420.0240.4453.6.3.8NA
80.0602vdcF0.3376.490.0480.5371.4.1.13138
90.0602ebsB0.3437.170.0710.5873.2.1.150NA
100.0602nq5A0.3076.500.0380.4972.1.1.14NA
110.0601d8cA0.3076.110.0410.4582.3.3.9NA
120.0601phzA0.3066.290.0730.4821.14.16.1NA
130.0601pfuA0.2867.200.0210.4846.1.1.10NA
140.0601yrqI0.2776.880.0760.4741.12.2.1177,208
150.0602dkcA0.3086.530.0330.4925.4.2.3175,177
160.0601gaxA0.3186.840.0210.5246.1.1.9NA
170.0601y2mB0.3336.470.0370.5244.3.1.24NA
180.0603eifA0.3126.460.1000.5053.4.21.110NA
190.0601jqnA0.3177.070.0420.5424.1.1.31NA

(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
00.080.5684.900.170.765gaoE GO:0000387 GO:0000398 GO:0000481 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0030529 GO:0045292 GO:0046540
10.060.2887.020.060.503tw6B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
20.060.3145.990.060.485i6hB GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006633 GO:0016874 GO:0046872
30.060.2767.020.050.472qf7A GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
40.060.2776.860.040.472qf7B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
50.060.3406.960.050.583bg5B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
60.060.3306.630.040.544qshC GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
70.060.3457.250.030.614qslD GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
80.060.3396.930.040.574hnvB GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
90.060.3067.030.050.535douD GO:0000050 GO:0000166 GO:0001889 GO:0003824 GO:0004070 GO:0004087 GO:0004088 GO:0004151 GO:0004175 GO:0005509 GO:0005524 GO:0005543 GO:0005634 GO:0005730 GO:0005737 GO:0005739 GO:0005743 GO:0005759 GO:0005980 GO:0006207 GO:0006508 GO:0006526 GO:0006541 GO:0006807 GO:0007494 GO:0008152 GO:0009636 GO:0010043 GO:0014075 GO:0016595 GO:0016874 GO:0019240 GO:0019433 GO:0032094 GO:0032403 GO:0032496 GO:0033762 GO:0034201 GO:0042493 GO:0042594 GO:0042645 GO:0043200 GO:0043234 GO:0044344 GO:0045909 GO:0046209 GO:0046872 GO:0048545 GO:0050667 GO:0051384 GO:0051591 GO:0055081 GO:0060416 GO:0070365 GO:0070409 GO:0071320 GO:0071377 GO:0071400 GO:0071548 GO:0072341
100.060.3237.340.040.583ho8D GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
110.060.3207.220.060.564rcnB GO:0003824 GO:0004075 GO:0005524 GO:0016874 GO:0046872
120.060.2907.230.040.523va7A GO:0000166 GO:0003824 GO:0004039 GO:0004075 GO:0004847 GO:0005524 GO:0005737 GO:0016874 GO:0043419 GO:0046872
130.060.3046.760.030.511bxrA GO:0000050 GO:0000166 GO:0003824 GO:0004087 GO:0004088 GO:0005524 GO:0005829 GO:0005951 GO:0006221 GO:0006526 GO:0006807 GO:0008652 GO:0016597 GO:0016874 GO:0019856 GO:0044205 GO:0046872
140.060.3206.780.030.534qslG GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
150.060.2876.730.050.484rcnA GO:0003824 GO:0004075 GO:0005524 GO:0016874 GO:0046872
160.060.3006.670.050.494y7iA GO:0004438 GO:0004725 GO:0005634 GO:0005635 GO:0010506 GO:0016311 GO:0016787 GO:0016791 GO:0035335 GO:0046856 GO:0052629
170.060.2777.300.060.493bg5A GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
180.060.2367.650.060.423n6rG GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0016874 GO:0019541 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0032550 GO:0032559 GO:0035639 GO:0043169 GO:0016879 GO:0016885 GO:0033293 GO:0003676 GO:0019842
GO-Score 0.47 0.47 0.47 0.47 0.47 0.36 0.36 0.36 0.36
Biological Processes GO:0019319 GO:0006006 GO:0032787
GO-Score 0.36 0.36 0.36
Cellular Component GO:0005681 GO:0046540
GO-Score 0.08 0.08

(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.