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I-TASSER results for job id Rv2352c

[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
10.09 4 3gyyA ZN Rep, Mult 100,104
20.05 2 4dr7E MG Rep, Mult 16,17,20
30.05 2 3cmvB MG Rep, Mult 100,136,141
40.05 2 5c5xA PS6 Rep, Mult 22,23,26
50.05 2 2r4hC HIS Rep, Mult 153,156
60.02 1 1ek4A DAO Rep, Mult 152,153
70.02 1 3sjqC PHU Rep, Mult 267,270
80.02 1 3i04B SF4 Rep, Mult 104,119,208
90.02 1 1u94A CA Rep, Mult 34,38,43
100.02 1 2z8yD SF4 Rep, Mult 105,107,108,111,112,141
110.02 1 1l6lH BOG Rep, Mult 249,250,253
120.02 1 3rkoM CA7 Rep, Mult 88,95,96,99,102,103
130.02 1 3qfeA CA Rep, Mult 102,105
140.02 1 3eifA NA Rep, Mult 103,104,105,106,137

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
10.0602pffB0.3266.710.0690.5292.3.1.86120,129,190
20.0602jfdA0.2036.810.0230.3272.3.1.85NA
30.0601yggA0.2476.950.0310.4124.1.1.49NA
40.0602pffD0.2926.930.0380.4882.3.1.86NA
50.0603fy4A0.2886.920.0480.4764.1.99.13NA
60.0602vuaA0.2027.250.0340.3533.4.24.69167
70.0601os1A0.2376.880.0110.3944.1.1.49NA
80.0601ej6A0.3047.040.0220.5142.7.7.50181
90.0601vlbA0.3036.860.0690.5111.2.99.7NA
100.0602vz8B0.3157.200.0180.5502.3.1.85NA
110.0602pffA0.2936.970.0430.4912.3.1.41,2.3.1.86NA
120.0601mo7A0.1666.290.0580.2613.6.3.9NA
130.0602z3tA0.2896.140.0630.4401.-.-.-165
140.0601ry2A0.2947.020.0520.4866.2.1.110
150.0603btaA0.2996.360.0380.4533.4.24.69NA
160.0602fy3A0.2936.580.0850.4762.3.1.6NA
170.0603no9A0.2956.020.0860.4404.2.1.2168
180.0601rm6A0.3027.020.0660.5061.3.99.20NA
190.0603dsiA0.2966.180.0780.4554.2.1.9292,103

(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
00.140.6164.110.230.755gaoE GO:0000387 GO:0000398 GO:0000481 GO:0005634 GO:0005681 GO:0006397 GO:0008380 GO:0030529 GO:0045292 GO:0046540
10.060.3226.980.040.535i6hB GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006633 GO:0016874 GO:0046872
20.060.2777.500.050.504qslD GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
30.060.2886.690.040.473tw6B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
40.060.3006.410.050.472qf7B GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
50.060.3106.640.040.505csaA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0005737 GO:0005783 GO:0005789 GO:0006606 GO:0006629 GO:0006631 GO:0006633 GO:0006998 GO:0008152 GO:0016020 GO:0016874 GO:0042759 GO:0046872 GO:2001295
60.060.2746.600.040.444qshC GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
70.060.2606.500.030.424qslG GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
80.060.2897.200.050.502qf7A GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
90.060.2717.370.060.484hnvB GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872
100.060.2656.370.020.425douD 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
110.060.2587.180.070.452vqdA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0006629 GO:0006631 GO:0006633 GO:0016874 GO:0046872 GO:2001295
120.060.2536.810.040.413va7A GO:0000166 GO:0003824 GO:0004039 GO:0004075 GO:0004847 GO:0005524 GO:0005737 GO:0016874 GO:0043419 GO:0046872
130.060.2506.680.040.411bxrA 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
140.060.2467.040.070.423n6rA GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0016874 GO:0019541 GO:0046872
150.060.2387.070.040.403n6rG GO:0003824 GO:0004075 GO:0004658 GO:0005524 GO:0016874 GO:0019541 GO:0046872
160.060.2537.070.040.433u9sA GO:0003824 GO:0004075 GO:0004485 GO:0005524 GO:0008300 GO:0046872 GO:1905202
170.060.2617.020.030.443ouuA GO:0000166 GO:0003824 GO:0003989 GO:0004075 GO:0005524 GO:0016874 GO:0046872
180.060.2607.100.030.443bg5A GO:0000166 GO:0003677 GO:0003824 GO:0004075 GO:0004736 GO:0005524 GO:0006090 GO:0006094 GO:0009374 GO:0016874 GO:0046872


Consensus prediction of GO terms
 
Molecular Function GO:0016879 GO:0032559 GO:0032550 GO:0035639 GO:0043169 GO:0019842 GO:0016885 GO:0033293 GO:0003676
GO-Score 0.46 0.46 0.46 0.46 0.46 0.36 0.36 0.36 0.36
Biological Processes GO:0032787 GO:0006006 GO:0019319
GO-Score 0.36 0.36 0.36
Cellular Component GO:0005681 GO:0046540
GO-Score 0.14 0.14

(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.