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I-TASSER results for job id Rv0502

[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 2y7fD MG Rep, Mult 335,339
20.04 2 1p9wA ANP Rep, Mult 207,211,215,241,242,244,245,246,247
30.04 2 3wmnA MQ8 Rep, Mult 341,345
40.04 2 5d56B 78M Rep, Mult 334,337,341
50.04 2 3iibA ZN Rep, Mult 150,157,221
60.02 1 3bjeA R1P Rep, Mult 150,173
70.02 1 3psoA ZN Rep, Mult 150,202
80.02 1 1iuqA GOL Rep, Mult 94,95,98,100,194
90.02 1 3jvvA ACP Rep, Mult 152,157,158,159,262
100.02 1 3iilA MG Rep, Mult 220,221
110.02 1 3h9uA NAD Rep, Mult 206,210,256
120.02 1 1iuqA GOL Rep, Mult 244,245,248,337
130.02 1 3nteA FE Rep, Mult 257,265
140.02 1 1t5bA FMN Rep, Mult 178,183
150.02 1 3jvvC ACP Rep, Mult 158,161,162,164,260
160.02 1 1xmeC HAS Rep, Mult 329,333
170.02 1 1iuqA GOL Rep, Mult 238,239,241,331,334,335,338
180.02 1 3a0bK CLA Rep, Mult 254,255,257
190.02 1 1sqpE PLX Rep, Mult 331,334
200.02 1 3uieB ADX Rep, Mult 137,138

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
10.0602pflA0.3796.240.0240.5952.3.1.54336,340
20.0602e28A0.3825.700.0650.5782.7.1.40NA
30.0602vz9B0.2996.230.0320.4832.3.1.85NA
40.0601v8bA0.3945.170.0740.5613.3.1.1150
50.0601pg3B0.4055.610.0600.5896.2.1.1265,345
60.0603h9uC0.4005.080.0980.5673.3.1.1NA
70.0601e7pA0.3866.800.0460.6591.3.99.1NA
80.0601kf6A0.3806.570.0790.6371.3.99.1222
90.0603etcB0.3885.860.0610.5926.2.1.-NA
100.0601k30A0.7852.630.1130.8632.3.1.15150,157
110.0603ce6A0.4015.150.0620.5703.3.1.1183
120.0603n58A0.3875.150.0960.5503.3.1.1181,222
130.0601ry2A0.4015.680.0650.5876.2.1.1NA
140.0602pffA0.3826.530.0390.6172.3.1.41,2.3.1.86NA
150.0603d64A0.3895.250.0600.5563.3.1.1NA
160.0603ifgA0.3586.480.0500.5841.2.1.16NA
170.0603ifh60.3616.370.0540.5841.2.1.16179
180.0601z8lA0.3856.860.0600.6593.4.17.21NA
190.0603fedA0.3856.790.0540.6593.4.17.21NA

(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
00.150.7852.630.110.861k30A GO:0004366 GO:0006629 GO:0006650 GO:0008152 GO:0008654 GO:0009507 GO:0009536 GO:0009570 GO:0016024 GO:0016740 GO:0016746
10.060.4226.510.060.693vthA GO:0003725 GO:0008270 GO:0016743 GO:0046872 GO:0046944
20.060.2936.600.030.485a2aA GO:0003824 GO:0004556 GO:0005975 GO:0008152 GO:0016020 GO:0016021 GO:0016787 GO:0016798
30.060.3156.840.050.544e2xA GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
40.060.3796.680.090.633tsqA GO:0003725 GO:0008270 GO:0016743 GO:0046872 GO:0046944
50.060.3047.260.040.544uirA GO:0005504 GO:0006629 GO:0006631 GO:0009636 GO:0016491 GO:0016829 GO:0050151 GO:0055114 GO:0070542 GO:0071949
60.060.4406.120.040.684g9iA GO:0003725 GO:0008270 GO:0016743 GO:0046872 GO:0046944
70.060.3336.990.060.583en9A GO:0000166 GO:0000408 GO:0002949 GO:0003824 GO:0004222 GO:0004672 GO:0004674 GO:0004712 GO:0005506 GO:0005524 GO:0005737 GO:0006468 GO:0006508 GO:0008033 GO:0008152 GO:0008270 GO:0016301 GO:0016310 GO:0016740 GO:0016746 GO:0016747 GO:0046872 GO:0061711
80.060.2917.090.070.511ox0A GO:0003824 GO:0006633 GO:0008152 GO:0016740 GO:0016746 GO:0016747 GO:0033817 GO:0046872
90.060.2677.060.010.474p8mB GO:0003824 GO:0003885 GO:0016020 GO:0016491 GO:0016614 GO:0045227 GO:0050660 GO:0055114 GO:0071555
100.060.2687.420.050.484ncrA GO:0003824 GO:0003885 GO:0005737 GO:0005886 GO:0016020 GO:0016491 GO:0016614 GO:0035884 GO:0040007 GO:0045227 GO:0050660 GO:0055114 GO:0070592 GO:0071555
110.060.2656.910.040.461o4yA GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0033916
120.060.2686.700.050.454p8lA GO:0003824 GO:0003885 GO:0016020 GO:0016491 GO:0016614 GO:0045227 GO:0050660 GO:0055114 GO:0071555
130.060.2717.270.050.501sb8A GO:0000166 GO:0003824 GO:0005975 GO:0016857 GO:0050662
140.060.2486.720.050.422zbwB GO:0004324 GO:0016491 GO:0050660 GO:0050661 GO:0055114
150.060.2616.390.060.424v8pBB GO:0003735 GO:0005622 GO:0005737 GO:0005840 GO:0006412 GO:0030529
160.060.2496.340.100.402qnkA GO:0000334 GO:0005506 GO:0005737 GO:0005829 GO:0006569 GO:0008198 GO:0009055 GO:0009435 GO:0010043 GO:0016491 GO:0019363 GO:0019805 GO:0034354 GO:0043420 GO:0046686 GO:0046872 GO:0046874 GO:0051213 GO:0055114 GO:0070050 GO:0070062
170.060.2335.350.030.341q80A GO:0005509 GO:0046872
180.060.2035.810.020.314e0rA GO:0002474 GO:0006955 GO:0009986 GO:0016020 GO:0016021 GO:0042605 GO:0042612


Consensus prediction of GO terms
 
Molecular Function GO:0043169 GO:0008374
GO-Score 0.36 0.30
Biological Processes GO:0046474 GO:0046341
GO-Score 0.30 0.30
Cellular Component GO:0044434 GO:0009532
GO-Score 0.30 0.30

(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.