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I-TASSER results for job id Rv1676

[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
10.32 13 3a2xG ACT Rep, Mult 82,86,87,88,89,192
20.05 2 3cejB AVF Rep, Mult 133,134,135,137
30.02 1 4grfA GSH Rep, Mult 48,49,145,206
40.02 1 3hdc0 III Rep, Mult 44,88,115,140,147,191,196,205,208
50.02 1 2p5q0 III Rep, Mult 95,206,208,209,210,218,220,223,224
60.02 1 1q980 III Rep, Mult 64,83,85,115,116,117,119,120,123,136,163,164
70.02 1 3gknB BIH Rep, Mult 61,62,109,129,130,131

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
10.2461n8jT0.5752.080.1410.6371.11.1.1597,205,214,221
20.2391zofH0.5722.060.1410.6371.11.1.15191
30.1831qmvA0.5742.210.1390.6451.11.1.15217,219
40.1732pn8A0.5702.240.1140.6371.11.1.15198
50.1511xvwB0.5632.550.1720.6371.11.1.15NA
60.1492bmxB0.5492.440.1330.6281.11.1.15163
70.0662p31A0.4792.740.0980.5681.11.1.965
80.0662v1mA0.4882.990.1250.5861.11.1.9NA
90.0601zyeK0.5682.100.1420.6321.11.1.15217
100.0603i39X0.4355.470.0670.6791.2.99.2NA
110.0603e0uA0.4583.700.1130.5861.11.1.9NA
120.0602he3A0.4983.820.0840.6411.11.1.965
130.0602dkiA0.4953.620.1040.6371.14.13.23NA
140.0602z9sJ0.5822.140.1180.6501.11.1.15217,219,222
150.0602gs3A0.4933.350.1070.6111.11.1.12NA
160.0602wgrA0.4872.880.1180.5811.11.1.9NA
170.0602r60A0.4344.770.0400.6242.4.1.14NA
180.0603cmiA0.4442.660.1190.5211.11.1.15NA
190.0602f8aA0.5083.490.0840.6321.11.1.965
200.0601e1yA0.4235.020.0570.6322.4.1.182
210.0602qllA0.4214.940.0510.6322.4.1.182
220.0601prxA0.5752.270.1310.6541.11.1.7,1.11.1.15NA
230.0601kbiA0.4405.690.0390.7271.1.2.3NA
240.0602p5rA0.4603.240.1450.5681.11.1.-216
250.0602i3yA0.5003.420.0760.6201.11.1.9NA
260.0602vl3A0.5702.370.1400.6411.11.1.1584,136
270.0601ygpA0.4515.080.0490.6752.4.1.1102

(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
00.310.5921.970.160.655enuA GO:0016209 GO:0016491 GO:0055114 GO:0098869
10.300.5612.500.160.644gqfA GO:0004601 GO:0016209 GO:0016491 GO:0055114 GO:0098869
20.290.5172.210.210.593gl3A GO:0016491 GO:0055114
30.280.5462.400.170.624g2eA GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
40.260.5612.250.140.634kb3B GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
50.260.5742.210.140.651qmvA GO:0000302 GO:0004601 GO:0005737 GO:0005829 GO:0006979 GO:0008379 GO:0016209 GO:0016491 GO:0019430 GO:0034599 GO:0042744 GO:0042981 GO:0043066 GO:0043524 GO:0051920 GO:0055114 GO:0070062
60.260.5852.120.150.653hjpA GO:0016209 GO:0016491 GO:0055114 GO:0098869
70.250.5961.720.150.652a4vA GO:0000781 GO:0004601 GO:0005634 GO:0005694 GO:0006351 GO:0006355 GO:0008379 GO:0016209 GO:0016491 GO:0034599 GO:0045454 GO:0051920 GO:0055114 GO:0098869
80.250.5502.430.150.632bmxB GO:0004601 GO:0005618 GO:0005829 GO:0005886 GO:0008785 GO:0016209 GO:0016491 GO:0032843 GO:0045454 GO:0051409 GO:0051920 GO:0052059 GO:0052060 GO:0055114 GO:0098869
90.240.5672.130.160.631we0A GO:0006979 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
100.230.5742.350.140.654kw6A GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
110.220.5682.250.140.644k7iA GO:0000302 GO:0001016 GO:0004601 GO:0005102 GO:0005615 GO:0005634 GO:0005737 GO:0005739 GO:0005759 GO:0005777 GO:0005782 GO:0005829 GO:0006915 GO:0006954 GO:0006979 GO:0008379 GO:0016209 GO:0016480 GO:0016491 GO:0031410 GO:0032967 GO:0034614 GO:0042744 GO:0043027 GO:0043066 GO:0043154 GO:0043231 GO:0046983 GO:0048471 GO:0051354 GO:0051920 GO:0055114 GO:0060785 GO:0070062 GO:0070995 GO:0072541 GO:0098869 GO:2001057
120.210.5801.870.120.633drnA GO:0016209 GO:0016491 GO:0055114 GO:0098869
130.210.5642.110.120.632h01A GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
140.210.5032.620.170.594nmuA GO:0005886 GO:0015036 GO:0016020 GO:0016021 GO:0016209 GO:0016491 GO:0017004 GO:0045454 GO:0055114 GO:0098869
150.210.5672.230.130.641e2yG GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
160.200.5822.050.120.653ztlB GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
170.190.5732.070.140.641zofB GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
180.190.5602.370.130.632c0dB GO:0004601 GO:0005739 GO:0006979 GO:0008379 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
190.190.5632.550.170.641xvwB GO:0004601 GO:0005829 GO:0016209 GO:0016491 GO:0051409 GO:0051920 GO:0052060 GO:0055114 GO:0098869
200.190.5732.090.160.643w6gA GO:0005737 GO:0016209 GO:0016491 GO:0045454 GO:0051920 GO:0055114 GO:0071453 GO:0098869
210.180.5672.320.150.644ma9B GO:0004601 GO:0006979 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
220.180.5792.140.150.655jcgA GO:0000302 GO:0001893 GO:0004601 GO:0005737 GO:0005739 GO:0005759 GO:0005769 GO:0005829 GO:0006915 GO:0006979 GO:0007005 GO:0008022 GO:0008284 GO:0008379 GO:0008385 GO:0008785 GO:0016209 GO:0016491 GO:0018171 GO:0019900 GO:0019901 GO:0030099 GO:0032496 GO:0033673 GO:0034599 GO:0034614 GO:0042542 GO:0042744 GO:0042802 GO:0043027 GO:0043066 GO:0043154 GO:0043209 GO:0051092 GO:0051881 GO:0051920 GO:0055114 GO:0070062 GO:0098869
230.180.5323.000.110.642ls5A GO:0016491 GO:0055114
240.160.4722.650.200.561lu4A GO:0003756 GO:0005576 GO:0005623 GO:0015035 GO:0016209 GO:0016491 GO:0045454 GO:0055114 GO:0098869
250.150.5832.090.120.655dvbA GO:0004601 GO:0005737 GO:0006457 GO:0008379 GO:0016209 GO:0016491 GO:0034599 GO:0045454 GO:0051920 GO:0055114 GO:0098869
260.150.5842.060.130.653sbcB GO:0000077 GO:0001302 GO:0004601 GO:0005737 GO:0005829 GO:0005844 GO:0006457 GO:0008379 GO:0016209 GO:0016491 GO:0033194 GO:0034599 GO:0042262 GO:0043022 GO:0045454 GO:0051082 GO:0051920 GO:0055114 GO:0061077 GO:0098869
270.140.5812.610.110.672v2gA GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
280.140.5792.110.130.654llrA GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
290.140.5872.100.110.653tkpA GO:0004601 GO:0005576 GO:0005615 GO:0005634 GO:0005737 GO:0005739 GO:0005783 GO:0005790 GO:0005829 GO:0007252 GO:0007283 GO:0008379 GO:0008584 GO:0016209 GO:0016491 GO:0019471 GO:0022417 GO:0030198 GO:0042803 GO:0045454 GO:0051920 GO:0055114 GO:0070062 GO:0072593 GO:0098869 GO:2000255
300.120.5911.980.110.653ixrA GO:0016209 GO:0016491 GO:0055114 GO:0098869
310.120.5832.230.110.654k1fA GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
320.080.5941.610.200.645epfA GO:0004601 GO:0016209 GO:0016491 GO:0051920 GO:0055114 GO:0098869
330.070.5842.240.180.663a2vF GO:0005737 GO:0016209 GO:0016491 GO:0045454 GO:0051920 GO:0055114 GO:0070301 GO:0098869
340.070.5832.460.140.663gknA GO:0016209 GO:0016491 GO:0055114 GO:0098869


Consensus prediction of GO terms
 
Molecular Function GO:0004601 GO:0051920
GO-Score 0.63 0.46
Biological Processes GO:0055114 GO:0098869
GO-Score 0.82 0.74
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.