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I-TASSER results for job id Rv0498

[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
10.66 246 2ximB XYL Rep, Mult 37,102,133,135,184,187,210,251
20.06 24 1a0eA CO Rep, Mult 184,187,220,222
30.01 4 3wqoA MN Rep, Mult 64,102,133,210
40.00 1 3cqkB ZN Rep, Mult 172,205
50.00 2 3itxA MN Rep, Mult 134,184,187
60.00 1 3vnmB MN Rep, Mult 237
70.00 2 2nq9A NUC Rep, Mult 10,17,18,37,40,64,102,133,184,187,210,222,251
80.00 1 3cqiA SO4 Rep, Mult 230,231,232,233,277
90.00 1 1gw9A IOD Rep, Mult 6,245,246,247
100.00 1 3vnkA MN Rep, Mult 223,227
110.00 1 4yvlA TGK Rep, Mult 29,30,268

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
10.4801xp3A0.7522.860.1710.8713.1.21.2251
20.2412v81A0.5503.540.1030.6934.1.2.2135
30.2393cnyA0.7442.900.1360.8644.2.1.44251
40.2311vlwB0.5493.490.0930.6864.1.3.1635
50.2312yw3E0.5283.590.1020.6644.1.2.1435
60.1753ngfA0.7292.740.1480.8435.3.1.22NA
70.1643cqiA0.7982.440.1630.9005.1.3.22NA
80.1211xi3A0.5283.470.0920.6572.5.1.3NA
90.1181j2wA0.5553.520.0960.7004.1.2.4NA
100.0923f4wA0.5753.330.1110.7114.1.2.-NA
110.0911qtwA0.7592.860.1610.8893.1.21.2251
120.0892cz5A0.5803.490.1080.7294.1.1.23NA
130.0881dvjA0.6123.570.0960.7684.1.1.23NA
140.0871xbzB0.5833.400.1280.7254.1.1.8549,53
150.0852czfA0.5713.690.1230.7294.1.1.2396,102,135
160.0811eixC0.5944.170.0890.7864.1.1.23NA
170.0763inpA0.5673.400.1170.7045.1.3.1NA
180.0753exrA0.5683.630.0790.7254.1.1.85233
190.0721vqtA0.5303.860.1010.6754.1.1.23NA
200.0671xi3B0.5273.480.0920.6572.5.1.3NA
210.0602i56C0.8122.630.1090.9215.3.1.14NA
220.0601qoxA0.6774.180.0560.8893.2.1.21NA
230.0601a0dD0.8342.420.1150.9365.3.1.5NA
240.0601gowA0.6744.210.0780.8893.2.1.23NA
250.0603cqhA0.7402.370.1590.8295.1.3.22NA
260.0603bdkB0.7663.370.1070.9294.2.1.8178
270.0601i60A0.7772.560.1410.8865.3.99.-NA
280.0601bxbA0.8272.430.1560.9325.3.1.5133,187
290.0609ximD0.8232.470.1560.9325.3.1.59,11
300.0601bhwA0.8242.460.1560.9325.3.1.5275
310.0601tr1D0.6744.220.0730.8933.2.1.2197
320.0601bxcD0.8262.440.1410.9325.3.1.594
330.0601didA0.8242.370.1630.9295.3.1.5187,220
340.0601kwgA0.6763.710.0870.8643.2.1.23NA
350.0601gnxA0.6734.030.0860.8753.2.1.21NA
360.0602e3zA0.6714.130.0770.8823.2.1.21NA
370.0602ou4A0.7732.290.1650.8645.3.1.-251
380.0601de5A0.7932.810.1240.9215.3.1.14178

(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
00.530.7592.860.160.891qtwA GO:0000726 GO:0003677 GO:0003906 GO:0004518 GO:0004519 GO:0006281 GO:0006284 GO:0006974 GO:0008081 GO:0008270 GO:0008833 GO:0016787 GO:0046872 GO:0090305
10.480.7982.440.160.903cqiA GO:0005975 GO:0016853 GO:0016861 GO:0019852 GO:0019854 GO:0034015
20.470.7882.690.140.901i60A GO:0016853 GO:0046872
30.470.7562.810.140.873kwsA GO:0046872
40.450.8881.080.220.913wqoA GO:0003677 GO:0006281 GO:0008270
50.410.7342.760.150.853ngfB GO:0004519 GO:0008903 GO:0016853 GO:0046872 GO:0090305
60.400.8192.490.140.923ktcA GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
70.390.7482.660.150.873dx5A GO:0016829 GO:0046279 GO:0046872
80.390.7522.930.180.883aalA GO:0003677 GO:0004518 GO:0004519 GO:0006281 GO:0006974 GO:0008270 GO:0008833 GO:0016787 GO:0046872 GO:0090305
90.370.7722.410.200.873vnlA GO:0016853 GO:0016857 GO:0030145 GO:0046872 GO:0050897
100.360.7402.370.160.833cqhA GO:0005975 GO:0016853 GO:0016861 GO:0019852 GO:0019854 GO:0034015
110.350.8242.370.160.931didA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
120.340.7902.480.160.894pfhA GO:0016853 GO:0046872
130.330.8242.460.160.931bhwA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
140.330.7392.790.120.861k77A GO:0008903 GO:0016853
150.330.7662.440.170.862hk0A GO:0016853 GO:0016857 GO:0030145 GO:0046872 GO:0050897
160.330.8302.510.110.941a0eA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
170.320.8312.500.090.941a0cA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
180.320.7693.210.200.933u0hA GO:0016853
190.300.8342.420.120.941a0dA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
200.280.8032.250.140.893vylA GO:0046872
210.280.8272.330.150.934duoA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
220.260.8372.400.110.944xkmA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0042843 GO:0046872
230.240.7712.710.130.873tvaA GO:0016853 GO:0046872
240.170.5283.620.140.683qvqA
250.170.8272.430.160.931bxbA GO:0000287 GO:0005737 GO:0005975 GO:0006098 GO:0009045 GO:0016853 GO:0042732 GO:0046872
260.160.7252.300.200.813ayvD GO:0003677 GO:0006281 GO:0008270 GO:0046872
270.140.6013.810.070.771d9eD GO:0003824 GO:0005737 GO:0005829 GO:0008152 GO:0008676 GO:0009058 GO:0009103 GO:0016740 GO:0019294 GO:0051289
280.120.7482.730.140.873cnyA GO:0016829 GO:0019310 GO:0030145 GO:0050114
290.100.7513.410.110.911tz9A GO:0006064 GO:0008927 GO:0016829


Consensus prediction of GO terms
 
Molecular Function GO:0003677 GO:0008270 GO:0008081 GO:0003906 GO:0008833 GO:0034015 GO:0016861
GO-Score 0.74 0.74 0.53 0.53 0.53 0.48 0.48
Biological Processes GO:0000726 GO:0006284 GO:0090305 GO:0019854 GO:0005975
GO-Score 0.53 0.53 0.53 0.48 0.48
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.