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I-TASSER results for job id Rv2636

[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
10.65 97 2ax4B ADP Rep, Mult 32,35,36,37,38,160,164,191,195,196,199
20.03 5 1grqA CLK Rep, Mult 31,32,36,37,56,57,88,124,126,128,171,175
30.03 7 1qhsA CLM Rep, Mult 32,56,57,60,84,88,96,126,128,167,171,175
40.02 4 1m7gA SO4 Rep, Mult 130,133,134,147,183,184
50.02 4 1qhxA MG Rep, Mult 36,37,57,124
60.01 2 1m7g0 III Rep, Mult 52,72,73,81,105,106,109,110,113,114,116,117
70.00 1 2ofwC MG Rep, Mult 37,71
80.00 1 1m7hA SO4 Rep, Mult 74,100,125,126
90.00 1 1qhsA CLM Rep, Mult 195,197,198,201
100.00 1 1qhsA CLM Rep, Mult 64,66,67,70,99
110.00 1 1m7gA SO4 Rep, Mult 7,8,11

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
10.2492ofxA0.7012.760.1510.8182.7.7.435,37,57
20.2001ki9B0.5843.320.1450.7332.7.4.330,35,37,124
30.1962peyB0.6042.140.1450.6762.7.1.25,2.7.7.435,37
40.1761lvgA0.5833.700.1170.7512.7.4.832,36,106,124
50.1712p0eA0.5663.470.1600.7202.7.1.2235,37,54,94,100
60.1691viaA0.5353.460.1330.6622.7.1.7135,59
70.1661rkbA0.5843.260.1420.7202.7.4.335,37,57
80.1633bafA0.5583.070.1430.6802.7.1.7135
90.1402pt5B0.5433.380.1150.6712.7.1.7135
100.1351kagA0.5313.120.0860.6492.7.1.71NA
110.1342ax4C0.7052.670.1450.8222.7.1.25,2.7.7.435,37,57,72
120.1272grjG0.5443.200.1120.6762.7.1.2435
130.0902cdnA0.5933.330.1450.7512.7.4.336,164
140.0821ukyA0.6093.550.1070.7822.7.4.-36,160,167
150.0742pbrB0.5953.520.1290.7562.7.4.937,55,124
160.0741z6gA0.5853.850.0760.7642.7.4.8NA
170.0731z83A0.6073.480.1010.7732.7.4.3164,167
180.0731qf9A0.6193.230.0910.7822.7.4.1436,164,167
190.0701gkyA0.5753.560.1450.7382.7.4.830,35,124
200.0691zuiA0.5433.310.1130.6672.7.1.7135
210.0603dkvA0.6143.120.1410.7562.7.4.3167
220.0601khtB0.6013.400.0890.7512.7.4.335,37,52
230.0601m8pA0.6633.150.1220.8002.7.7.4NA
240.0602qajB0.6133.120.1180.7562.7.4.335,53,62,164,166
250.0601m7hC0.6932.620.1640.8042.7.1.2535
260.0602bwjA0.5913.690.0900.7822.7.4.330,35
270.0601nksD0.6143.060.0950.7472.7.4.335,124,179
280.0601xjqB0.7182.960.1300.8492.7.1.25,2.7.7.4NA
290.0601p6xA0.5963.860.1090.7912.7.1.21167
300.0601dvrA0.5923.560.1240.7562.7.4.335,164
310.0602bifA0.5754.260.1290.7823.1.3.46,2.7.1.10535,37
320.0602yvuA0.6372.790.1780.7512.7.1.2535,37,57,126
330.0602eu8A0.6163.110.1120.7562.7.4.336,57
340.0602dwoA0.5924.240.0950.8002.7.1.105,3.1.3.46NA
350.0601kofA0.6043.140.1200.7382.7.1.1235,59
360.0601zinA0.6153.110.1170.7602.7.4.336,160,177
370.0602f6rA0.6053.430.1400.7692.7.1.24,2.7.7.335,57,160,175,191
380.0601x6vA0.6612.400.1470.7562.7.1.25,2.7.7.4NA
390.0601bifA0.5784.230.1230.7873.1.3.46,2.7.1.10537

(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
00.420.7002.390.270.781grqA GO:0000166 GO:0005524 GO:0016301 GO:0016310 GO:0016740 GO:0046677
10.340.7182.960.130.851xjqB GO:0000103 GO:0000166 GO:0001501 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0005829 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0050428
20.340.7052.680.140.822ax4A GO:0000103 GO:0000166 GO:0001501 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0005829 GO:0007596 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0050428 GO:0060348
30.330.5822.840.150.701y63A GO:0000166 GO:0004017 GO:0005524 GO:0005634 GO:0016301 GO:0016310 GO:0016740 GO:0016887 GO:0046872 GO:0046939
40.320.6542.690.140.761m7gC GO:0000103 GO:0000166 GO:0004020 GO:0005524 GO:0005829 GO:0008652 GO:0009086 GO:0016301 GO:0016310 GO:0016740 GO:0019344 GO:0070814 GO:0098617
50.320.5833.120.180.713addA GO:0000166 GO:0005524 GO:0016301 GO:0016310 GO:0016740 GO:0016773 GO:0097056
60.310.6533.660.130.822gksB GO:0000103 GO:0000166 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0070814
70.300.5623.700.170.731vhlA GO:0000166 GO:0004140 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740
80.280.5833.430.160.743crmA GO:0000166 GO:0005524 GO:0006400 GO:0008033 GO:0016740 GO:0052381
90.230.6452.630.150.751d6jB GO:0000103 GO:0000166 GO:0004020 GO:0005524 GO:0005829 GO:0008652 GO:0009086 GO:0016301 GO:0016310 GO:0016740 GO:0019344 GO:0070814 GO:0098617
100.220.6712.990.150.804fxpB GO:0000103 GO:0000166 GO:0004020 GO:0005524 GO:0008652 GO:0009507 GO:0009536 GO:0016301 GO:0016310 GO:0016740 GO:0019344 GO:0070814
110.190.6242.460.160.714bzpA GO:0000103 GO:0000166 GO:0003924 GO:0004020 GO:0005524 GO:0005525 GO:0006790 GO:0016301 GO:0016310 GO:0016740 GO:0016779
120.180.6282.660.140.735cb8B GO:0000103 GO:0000166 GO:0004020 GO:0004781 GO:0005524 GO:0016301 GO:0016310 GO:0016740 GO:0070814
130.160.6372.790.180.752yvuA GO:0000103 GO:0000166 GO:0004020 GO:0005524 GO:0016301 GO:0016310 GO:0016740 GO:0070814
140.160.5323.680.150.703cm0A GO:0000166 GO:0004017 GO:0005524 GO:0005737 GO:0006139 GO:0009165 GO:0016301 GO:0016310 GO:0016740 GO:0019205 GO:0044209 GO:0046939
150.140.5423.460.120.671viaA GO:0000166 GO:0000287 GO:0004765 GO:0005524 GO:0005737 GO:0008652 GO:0009073 GO:0009423 GO:0016301 GO:0016310 GO:0016740 GO:0046872
160.140.5403.640.170.701t3hC GO:0000166 GO:0004140 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740
170.110.6633.150.120.801m8pA GO:0000096 GO:0000103 GO:0000166 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0005737 GO:0008152 GO:0008652 GO:0009086 GO:0016310 GO:0016740 GO:0016779 GO:0019344 GO:0070814
180.090.5123.530.120.643c8uA GO:0008865 GO:0016301 GO:0016310 GO:0016740 GO:0046835
190.080.6612.400.150.761x6vA GO:0000103 GO:0000166 GO:0001501 GO:0003824 GO:0004020 GO:0004781 GO:0005524 GO:0005829 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0050428
200.080.5513.550.170.723h0kA GO:0000166 GO:0005524
210.070.6232.610.160.734eunA GO:0000166 GO:0005524 GO:0005975 GO:0016301 GO:0016310 GO:0016740 GO:0046316
220.070.5773.030.130.703vaaA GO:0000166 GO:0000287 GO:0004765 GO:0005524 GO:0005737 GO:0008652 GO:0009073 GO:0009423 GO:0016301 GO:0016310 GO:0016740 GO:0019632 GO:0046872
230.070.5313.120.090.651kagA GO:0000166 GO:0000287 GO:0004765 GO:0005524 GO:0005737 GO:0005829 GO:0008652 GO:0009073 GO:0009423 GO:0016301 GO:0016310 GO:0016740 GO:0019632 GO:0046872
240.070.5253.490.150.682if2C GO:0000166 GO:0004140 GO:0005524 GO:0005737 GO:0015937 GO:0016301 GO:0016310 GO:0016740
250.070.5423.100.160.664cw7A GO:0000166 GO:0004017 GO:0005524 GO:0016301 GO:0016310 GO:0016740 GO:0046939
260.070.5561.970.160.614rfvA GO:0000103 GO:0000166 GO:0003824 GO:0003924 GO:0004020 GO:0004781 GO:0005524 GO:0005525 GO:0005829 GO:0005886 GO:0006790 GO:0008152 GO:0009336 GO:0010134 GO:0010438 GO:0016301 GO:0016310 GO:0016740 GO:0016779 GO:0034599 GO:0040007 GO:0070814
270.070.5264.040.120.711z8fA GO:0000166 GO:0000287 GO:0004017 GO:0004385 GO:0005524 GO:0005737 GO:0006163 GO:0016301 GO:0016310 GO:0016740 GO:0019002 GO:0019003 GO:0040007 GO:0046037 GO:0046710 GO:0046939
280.070.5214.460.110.722p5tD GO:0000166 GO:0005524 GO:0009405 GO:0016301 GO:0016310 GO:0016740
290.070.4684.060.090.623dmdB GO:0000166 GO:0003924 GO:0005525 GO:0005737 GO:0005886 GO:0006612 GO:0006614 GO:0016020 GO:0031226
300.070.4613.810.120.605l3rC GO:0000166 GO:0003723 GO:0003924 GO:0005525 GO:0005786 GO:0006614 GO:0008312 GO:0009507 GO:0009536 GO:0009570 GO:0030529 GO:0048500 GO:0080085


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0004020 GO:0004781 GO:0016887 GO:0046872 GO:0004017 GO:0098617
GO-Score 0.89 0.71 0.57 0.33 0.33 0.33 0.32
Biological Processes GO:0000103 GO:0050428 GO:0046677 GO:0007596 GO:0060348 GO:0046939 GO:0019344 GO:0070814 GO:0009086
GO-Score 0.71 0.57 0.42 0.34 0.34 0.33 0.32 0.32 0.32
Cellular Component GO:0005829 GO:0005634
GO-Score 0.71 0.33

(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.