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I-TASSER results for job id Rv2492

[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
10.65 247 4g9uB UMP Rep, Mult 148,151,152,174,175,176,177,178,182,186,222,224
20.08 51 2kceA D16 Rep, Mult 70,73,77,148,178,181,182,185,224
30.02 9 2onbA 7PA Rep, Mult 39,175,176,224
40.02 11 1i00A D16 Rep, Mult 66,178,181,182,185,224
50.02 13 1an5B CB3 Rep, Mult 70,73,77,101,148,149,151,152,181,182,185,186
60.02 9 3k2hA UMP Rep, Mult 125,126
70.02 10 1f4gA TP4 Rep, Mult 87,90,148,151,176,178,181,182,185,186,222,224
80.00 1 1f4eA TPR Rep, Mult 83,84,85
90.00 2 1kziA CO3 Rep, Mult 68
100.00 2 2a9wA GA9 Rep, Mult 70,73,181,182,185
110.00 1 3ejlC UFP Rep, Mult 113,125,126
120.00 1 1vzeA CB3 Rep, Mult 39,40,178,181,186,224
130.00 1 3ihiB SO4 Rep, Mult 148,175
140.00 1 2g8xB CO3 Rep, Mult 133,135
150.00 1 3uwlB FOZ Rep, Mult 57,58,61,148,151,178,181,182,185,186
160.00 1 2g8xA CO3 Rep, Mult 69,70
170.00 1 1b490 III Rep, Mult 14,25,38,39,45,46,47,48,50,110,113,125,126,128,130,132,133,134,136,138,139,141,147,149,154,156,158,160,173,175,176,219,220,222,224
180.00 1 3n5eB III Rep, Mult 110,113,114,117,124,126,128,129,130,132,148,149,150,151
190.00 1 1b49A PO4 Rep, Mult 175,176
200.00 1 3n5eA III Rep, Mult 130,132,137,140,148,149,150,151

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
10.3833kgbA0.6663.030.1630.7762.1.1.45151,176,178,186,189,220,222
20.3531aiqA0.7132.990.1680.8322.1.1.45101,151,175,176,178,186,189,220,222
30.3413ix6B0.6803.230.1640.8082.1.1.45151,175,176,178,186,189,220,222
40.3222aazA0.7263.120.1280.8642.1.1.45151,176,178,186,220,222
50.3191bo7A0.7153.040.1570.8402.1.1.45151,176,178,186,189,220,222
60.2591f28B0.7293.140.1310.8602.1.1.45151,173,175,178,186,220,224
70.2261tysA0.7143.030.1630.8362.1.1.45173,175,186,220
80.0901b02A0.7143.100.1100.8402.1.1.45151,176,178,186,220,222
90.0603c8yA0.4405.230.0280.6681.12.7.2NA
100.0603c0aA0.7033.230.1660.8362.1.1.45151,176,178,186,189,220,222
110.0601ypvA0.6613.560.1210.8002.1.1.45176,178,186,220,222
120.0603egyX0.6383.550.1260.7682.1.1.45176,178,186,220,222
130.0602ftyA0.4575.520.0540.7483.5.2.2NA
140.0603hhsA0.4285.850.0620.7241.14.18.1NA
150.0601dioA0.4295.080.0450.6604.2.1.28NA
160.0603e74B0.4325.850.0480.7243.5.2.5NA
170.0601f28A0.7283.130.1310.8642.1.1.45151,176,178,220,222
180.0603dc8A0.4495.600.0510.7403.5.2.266
190.0601qzfA0.7233.510.1290.8762.1.1.45151,176,178,186,220,222
200.0601hvyA0.7173.110.1280.8482.1.1.45151,176,178,186,189,220,222
210.0601b5dA0.8072.340.1080.9042.1.2.8101,151,175,178
220.0601iwpA0.4275.240.0500.6724.2.1.30181
230.0601hfeL0.4375.000.0260.6641.12.7.2NA
240.0601lcbA0.7093.200.1710.8442.1.1.45101,151,173,175,178,186,220,222
250.0601j3iD0.7193.220.0950.8522.1.1.45,1.5.1.3151,186,189
260.0602ipyA0.2826.710.0330.5364.2.1.3102
270.0603d6nA0.4215.690.0510.7123.5.2.3NA

(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
00.420.7123.000.170.831an5A GO:0003723 GO:0004799 GO:0005737 GO:0005829 GO:0006231 GO:0006235 GO:0006417 GO:0008168 GO:0009165 GO:0016740 GO:0032259
10.400.7213.270.120.863irmA GO:0003824 GO:0004146 GO:0004799 GO:0006231 GO:0006545 GO:0006730 GO:0008152 GO:0008168 GO:0009165 GO:0016491 GO:0016740 GO:0032259 GO:0046654 GO:0055114
20.400.7153.040.160.841bo7A GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
30.400.7183.260.100.853qg2A GO:0000166 GO:0004146 GO:0004799 GO:0006231 GO:0006545 GO:0006730 GO:0008168 GO:0009165 GO:0016491 GO:0016740 GO:0032259 GO:0046654 GO:0055114
40.360.7283.130.130.861f28A GO:0004799 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
50.350.8072.340.110.901b5dA GO:0016740 GO:0047153
60.350.7233.510.130.881qzfA
70.350.7033.230.170.843c0aA GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
80.350.7263.120.130.862aazA GO:0004799 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
90.340.7053.250.170.844h0rB GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
100.320.7213.050.120.853k2hA GO:0000166 GO:0004146 GO:0004799 GO:0006231 GO:0006545 GO:0006730 GO:0008168 GO:0009165 GO:0016491 GO:0016740 GO:0032259 GO:0046654 GO:0055114
110.270.6803.230.160.813ix6B GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
120.250.7213.060.120.854eilA GO:0003824 GO:0004146 GO:0004799 GO:0006231 GO:0006545 GO:0006730 GO:0008152 GO:0008168 GO:0009165 GO:0016491 GO:0016740 GO:0032259 GO:0046654 GO:0055114
130.230.6663.510.130.803ef9A GO:0000082 GO:0000083 GO:0000166 GO:0003729 GO:0004799 GO:0005542 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0005739 GO:0005743 GO:0005759 GO:0005829 GO:0006139 GO:0006206 GO:0006231 GO:0006235 GO:0007568 GO:0007623 GO:0008144 GO:0008168 GO:0008283 GO:0009157 GO:0009165 GO:0009636 GO:0014070 GO:0016020 GO:0016049 GO:0016740 GO:0019088 GO:0019860 GO:0031100 GO:0032259 GO:0032570 GO:0033189 GO:0034097 GO:0035999 GO:0042493 GO:0042803 GO:0045471 GO:0046078 GO:0046134 GO:0046653 GO:0046683 GO:0048037 GO:0048589 GO:0051216 GO:0051384 GO:0051593 GO:0060574 GO:0071897
140.220.7143.210.140.854irrA GO:0004799 GO:0006231 GO:0008168 GO:0016740 GO:0032259
150.220.7043.230.170.843uwlA GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
160.200.7043.040.140.833v8hA GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
170.200.7063.390.170.854dq1A GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
180.120.7273.090.120.864eb4B GO:0000166 GO:0003729 GO:0004799 GO:0005542 GO:0005634 GO:0005730 GO:0005737 GO:0005739 GO:0005743 GO:0005759 GO:0006206 GO:0006231 GO:0006235 GO:0007568 GO:0007623 GO:0008144 GO:0008168 GO:0009165 GO:0009636 GO:0014070 GO:0016020 GO:0016740 GO:0019088 GO:0019860 GO:0031100 GO:0032259 GO:0032570 GO:0033189 GO:0034097 GO:0035999 GO:0042493 GO:0042803 GO:0045471 GO:0046078 GO:0046653 GO:0046683 GO:0048037 GO:0048589 GO:0051216 GO:0051384 GO:0051593 GO:0060574
190.120.7183.200.150.854xscB GO:0004799 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
200.120.7133.050.170.844fogD GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259 GO:0046079
210.120.7153.060.150.844o7uB GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
220.110.7183.140.120.855by6B GO:0004799 GO:0006231 GO:0008168 GO:0016740 GO:0032259
230.110.7023.130.170.834o7uC GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
240.110.7143.100.110.841b02A GO:0004799 GO:0005737 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
250.090.6663.030.160.783kgbA GO:0004799 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259
260.070.6953.380.160.841tisA GO:0004799 GO:0006231 GO:0006235 GO:0008168 GO:0009165 GO:0016740 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0004799 GO:0004146 GO:0003723 GO:0000166
GO-Score 0.92 0.64 0.42 0.40
Biological Processes GO:0006231 GO:0032259 GO:0006235 GO:0006730 GO:0046654 GO:0055114 GO:0006545 GO:0006417
GO-Score 0.92 0.92 0.78 0.64 0.64 0.64 0.64 0.42
Cellular Component GO:0005829
GO-Score 0.42

(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.