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I-TASSER results for job id Rv1486c

[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
10.08 5 3c6yA ACN Rep, Mult 91,166,175,250
20.05 3 3v1nA HPK Rep, Mult 11,17,18,21,22,175,179,183,187,250,253
30.05 3 1scqA CNH Rep, Mult 13,91,93,166,250
40.03 2 3wwoA CA Rep, Mult 13,17,91,249,250
50.03 2 3a2mA SUC Rep, Mult 264,267,268
60.03 2 1y66C DIO Rep, Mult 152,172,175
70.03 2 1s2vB MG Rep, Mult 55,90
80.02 1 3a2mB SUC Rep, Mult 25,27,28,86
90.02 1 3stwA 2TD Rep, Mult 91,136,137,194,197,202,250
100.02 1 3bwxA CA Rep, Mult 216,219
110.02 1 2o2hA DCE Rep, Mult 122,123,223,227
120.02 1 3a2mA SUC Rep, Mult 172,176,182,183,186
130.02 1 2wpnA SBY Rep, Mult 4,6,82,84,263,267
140.02 1 3c700 III Rep, Mult 19,20,23,26,52,182,185,186,189,190
150.02 1 3hi4A ACT Rep, Mult 94,95,206
160.02 1 3c9iB XE Rep, Mult 233,236
170.02 1 2yasA SCN Rep, Mult 91,175,249,250
180.02 1 1xklC STH Rep, Mult 164,166,170,196
190.02 1 1bjeA AZI Rep, Mult 113,269
200.02 1 2ckrA ZN Rep, Mult 23,27

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
10.1051qj4A0.6643.700.0950.8334.1.2.37NA
20.0671va4A0.5714.550.0910.7713.1.1.2NA
30.0671a88A0.5724.600.1030.7741.11.1.10NA
40.0673a2lA0.5944.350.0970.8123.8.1.5256
50.0672qvbB0.6014.450.0800.8193.8.1.5NA
60.0671a8qA0.5704.740.1150.7851.11.1.10NA
70.0661a8sA0.5664.890.0860.7851.11.1.10NA
80.0661mj5A0.5924.320.0850.7993.8.1.5NA
90.0661j1iA0.5324.360.1050.7153.7.1.817
100.0603nwoA0.5684.380.1110.7673.4.11.566
110.0601cpyA0.5624.800.0740.8023.4.16.5NA
120.0602cjpA0.6074.510.0950.8233.3.2.3NA
130.0602v9zA0.5884.370.0770.8023.8.1.558
140.0601qtrA0.5924.470.0710.8063.4.11.5NA
150.0601u2eA0.5554.610.0960.7673.7.1.-NA
160.0603n2zB0.5634.990.0660.8123.4.16.2NA
170.0601b6gA0.5984.380.1000.8063.8.1.5NA
180.0601yscA0.5614.710.0750.7953.4.16.547
190.0601zoiA0.5704.880.0910.7853.1.1.-NA
200.0601k8qA0.5744.550.0850.7883.1.1.3NA
210.0601a88B0.5714.650.0910.7781.11.1.10240,246
220.0601azwA0.5924.480.0880.8063.4.11.5NA
230.0601cqzB0.5954.350.0970.8023.3.2.10,3.3.2.3NA
240.0601mt3A0.5654.510.0770.7783.4.11.5NA
250.0601vj5A0.6004.480.0920.8193.3.2.10,3.3.2.3NA
260.0601hlgA0.5804.760.0920.8193.1.1.3NA
270.0601a7uA0.5684.660.1210.7741.11.1.10NA
280.0602pu5A0.5534.810.0950.7813.7.1.8NA

(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
00.220.5994.370.100.811be0A GO:0003824 GO:0009636 GO:0016787 GO:0018786 GO:0019260
10.100.6743.830.080.863wwpA GO:0016829 GO:0046872
20.100.6633.700.110.831dwoA GO:0016829 GO:0052891 GO:0052892
30.090.6753.840.120.861y7iB GO:0002376 GO:0006952 GO:0008152 GO:0009862 GO:0016298 GO:0016787 GO:0045087 GO:0080031
40.090.6643.710.100.833c6xA GO:0016829 GO:0052891 GO:0052892
50.090.6633.730.110.843dqzA GO:0009611 GO:0016139 GO:0016787 GO:0016829 GO:0046593
60.090.6623.750.090.842wfmA GO:0009820 GO:0016787 GO:0050529 GO:0052689
70.070.6024.380.080.823u1tB GO:0003824
80.070.6293.270.100.765hk8A GO:0005737 GO:0005829 GO:0010150 GO:0015996 GO:0016787 GO:0016788 GO:0033310 GO:0035560 GO:0042803 GO:0052689 GO:0070988 GO:0080030 GO:0080032
90.070.6014.630.090.834k2aC GO:0003824 GO:0016787 GO:0018786
100.070.5864.490.100.805aljA GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0006805 GO:0006874 GO:0006954 GO:0008152 GO:0008217 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0017144 GO:0019373 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0045909 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0072593 GO:0090181
110.070.5914.550.100.804rncA GO:0016787 GO:0052689
120.070.5954.320.120.815esrA GO:0003824 GO:0016787 GO:0018786
130.070.5754.380.120.772xt0A GO:0003824
140.070.6004.480.090.824haiA GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0006805 GO:0006874 GO:0006954 GO:0008152 GO:0008217 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0017144 GO:0019373 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0045909 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0072593 GO:0090181
150.070.5814.330.100.784x00A GO:0016787
160.070.5824.430.120.804mj3B GO:0003824 GO:0016787 GO:0018786
170.070.5724.530.090.773heaA GO:0003824 GO:0004064 GO:0004601 GO:0016491 GO:0016787 GO:0055114 GO:0098869
180.070.5644.390.130.764f0jA GO:0003824 GO:0016787
190.070.5724.800.110.793fobA GO:0003824 GO:0004601 GO:0009636 GO:0016491 GO:0016691 GO:0016787 GO:0019806 GO:0055114 GO:0098869
200.070.5734.770.110.791hkhA GO:0003824 GO:0004601 GO:0098869
210.070.5664.890.090.781a8sA GO:0003824 GO:0004601 GO:0016491 GO:0016691 GO:0055114 GO:0098869
220.070.5834.620.080.804dlnB GO:0016787
230.070.5524.470.090.751iunB GO:0003824 GO:0016787
240.070.5024.600.090.693dkrA GO:0052689
250.070.5574.690.090.782vf2A GO:0005618 GO:0005886 GO:0006629 GO:0006694 GO:0016042 GO:0016787 GO:0018774 GO:0019439 GO:0034820 GO:0044117 GO:0102296
260.070.5374.690.100.743qitB GO:0003824 GO:0008152 GO:0016740 GO:0031177
270.070.5394.410.110.733kxpA GO:0016787 GO:0042803 GO:0042820 GO:0047411
280.070.5324.360.100.721j1iA GO:0016787


Consensus prediction of GO terms
 
Molecular Function GO:0019120 GO:0016832
GO-Score 0.44 0.36
Biological Processes GO:0018899 GO:0042205
GO-Score 0.44 0.44
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.