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I-TASSER results for job id Rv1509

[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
10.40 31 3px3D SAH Rep, Mult 26,34,44,68,69,70,74,89,90,91,94,117,118,135,137,140
20.03 2 5dm2A 5D9 Rep, Mult 26,39,40,47,136,137,139,140,165,166,194,195,206,210,283,284
30.01 1 3htxA MG Rep, Mult 136,139,140,175
40.01 1 2uyqA SAM Rep, Mult 68,70,89,116,117,118,119
50.01 1 3jwgA MG Rep, Mult 68,135
60.01 1 3sm3A CA Rep, Mult 202,209

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
10.2012iftA0.4533.130.1280.5322.1.1.52NA
20.1782h11B0.5653.240.0900.6722.1.1.67NA
30.1603bgdA0.5713.300.0890.6832.1.1.6737
40.1373e05D0.4942.940.1060.5772.1.1.132101
50.1363lccA0.5583.360.1000.6692.1.1.-68
60.1321susD0.5323.010.0980.6252.1.1.10468
70.1042ex4A0.5993.400.1140.7202.1.1.-NA
80.0813hnrA0.5283.380.1170.6352.1.1.-NA
90.0721ri5A0.5923.770.0960.7412.1.1.56NA
100.0671f38A0.4923.020.1130.5772.1.1.-NA
110.0672pxxA0.5243.260.1310.6213.4.24.71NA
120.0673e05B0.4922.930.1050.5732.1.1.132NA
130.0673c3yA0.5282.910.1130.6182.1.1.104NA
140.0673cbgA0.5132.880.0920.5942.1.1.-NA
150.0663grzB0.4752.930.0990.5462.1.1.-NA
160.0601kpgA0.5514.020.1080.6962.1.1.79NA
170.0601ri1A0.5943.690.1010.7412.1.1.5668
180.0601jq3A0.5234.520.0920.6832.5.1.1668,92
190.0602a14A0.5603.570.1410.6932.1.1.4968,70,135
200.0602aovA0.5484.080.0810.6932.1.1.869,90,97
210.0601xcjA0.5373.780.1200.6652.1.1.295,113
220.0602ytzA0.5634.530.0990.7372.1.1.32NA
230.0602i62C0.5613.340.1380.6832.1.1.168,70
240.0601wznA0.6013.130.1280.7072.1.1.-NA
250.0601suiA0.5333.050.0990.6252.1.1.104NA
260.0602vdwG0.6013.930.0800.7582.7.7.5090
270.0601bhjA0.6353.440.1270.7642.1.1.20NA
280.0601tw2B0.5863.900.1010.7372.1.1.-NA
290.0603i58A0.5573.850.0970.7002.1.1.-NA
300.0601kpiA0.5664.210.1030.7202.1.1.79NA
310.0602ip2A0.5543.670.1190.6862.1.1.-NA
320.0601fp2A0.5503.790.0710.6862.1.1.150NA
330.0602iipA0.5643.600.1060.7032.1.1.168,70
340.0602fk8A0.5563.880.0780.6892.1.1.-146

(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
00.300.4752.930.100.553grzB GO:0005737 GO:0006479 GO:0008168 GO:0008276 GO:0016740 GO:0032259
10.280.5513.400.120.661vlmA GO:0005737 GO:0008152 GO:0008168 GO:0008757 GO:0032259
20.250.7332.590.100.845dm2A GO:0008168 GO:0016740 GO:0032259
30.220.4923.490.150.593cggA GO:0008168 GO:0016740 GO:0032259
40.210.5883.440.110.714necB GO:0008168 GO:0016740 GO:0032259
50.200.5113.240.100.602p8jB GO:0008152 GO:0008168 GO:0016740 GO:0032259
60.200.5693.390.120.693bxoA GO:0008168 GO:0008757 GO:0016740 GO:0017000 GO:0032259 GO:0042803
70.190.6013.130.130.711wznA
80.180.5753.190.100.683dlcA GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
90.180.5323.100.100.622gluA GO:0005737 GO:0008152 GO:0008168 GO:0008757 GO:0016740 GO:0032259
100.170.4833.440.090.582ipxA GO:0000494 GO:0001094 GO:0001649 GO:0001651 GO:0001652 GO:0003723 GO:0005634 GO:0005654 GO:0005730 GO:0006364 GO:0006396 GO:0008033 GO:0008168 GO:0008649 GO:0015030 GO:0016020 GO:0016074 GO:0016740 GO:0030529 GO:0031167 GO:0031428 GO:0032040 GO:0032259 GO:0044822 GO:0048254 GO:0051117 GO:0070062 GO:1990258 GO:1990259
110.170.5293.450.100.633l8dA GO:0008152 GO:0008168 GO:0016740 GO:0032259
120.170.5833.130.140.691ve3B GO:0046872 GO:0051536 GO:0051539
130.160.5373.620.180.663mggB GO:0008168 GO:0016740 GO:0032259
140.160.5504.150.130.702yqzA GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
150.150.4932.940.130.572xvaA GO:0005737 GO:0005829 GO:0008168 GO:0008757 GO:0009636 GO:0016740 GO:0032259 GO:0046677 GO:0046690
160.150.5103.360.080.613g8bB GO:0005737 GO:0006364 GO:0008168 GO:0008649 GO:0016740 GO:0031167 GO:0032259 GO:0070043 GO:0070476
170.150.5923.270.150.704oqdC GO:0008168 GO:0008757 GO:0016740 GO:0017000 GO:0032259 GO:0042803
180.150.5673.030.090.673dtnA GO:0046872
190.150.5763.780.080.714kifB GO:0008168 GO:0016740 GO:0017000 GO:0032259
200.150.5263.100.100.623egeA GO:0008152 GO:0008168 GO:0032259
210.140.5243.430.080.623duwA GO:0008168 GO:0008171 GO:0016740 GO:0032259
220.140.5293.380.130.633sm3A GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0046872
230.140.5983.280.130.714pneB GO:0008152 GO:0008168 GO:0016740 GO:0032259
240.130.5153.110.090.602hnkB GO:0008168 GO:0008171 GO:0016740 GO:0032259
250.130.5453.660.110.671l1eA GO:0005737 GO:0006629 GO:0008168 GO:0008610 GO:0008825 GO:0009405 GO:0016740 GO:0032259 GO:0042783 GO:0046500 GO:0052167 GO:0071768
260.130.5312.940.110.621vl5A GO:0008152 GO:0008168 GO:0016740 GO:0032259
270.130.5273.100.130.613jwhA GO:0001510 GO:0008171 GO:0008173
280.120.5433.300.110.653g5lA
290.120.5433.190.090.654ymgB GO:0008171 GO:0032259 GO:0046872 GO:0051536 GO:0051539
300.110.5552.550.130.633dh0B GO:0005737 GO:0008757 GO:0032259 GO:0046872 GO:0051536 GO:0051539
310.110.5643.550.110.682o57A
320.110.5382.960.120.623jwgA GO:0001510 GO:0008168 GO:0008171 GO:0008173 GO:0016740 GO:0032259
330.110.5723.380.080.684iv8A GO:0000234 GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
340.110.4933.080.060.583eeyA GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
350.100.5943.280.070.715egpA GO:0008168 GO:0016740 GO:0032259
360.090.4803.720.120.594hg2B GO:0008152 GO:0008168 GO:0016740 GO:0032259
370.090.6013.550.100.735je1A GO:0008168 GO:0016740 GO:0032259
380.070.5913.580.080.723uj7A GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
390.070.4753.290.100.573mtiB GO:0008168 GO:0016740 GO:0032259
400.070.4723.130.100.564pooA GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
410.070.4652.920.090.553i9fB GO:0008152 GO:0008168 GO:0032259 GO:0046872
420.070.5993.670.080.734mwzB GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
430.070.5923.550.080.723d2lC GO:0008168 GO:0016740 GO:0032259
440.070.5723.280.120.684kdcA GO:0005829 GO:0006744 GO:0008168 GO:0008425 GO:0008689 GO:0008757 GO:0016740 GO:0032259 GO:0043431 GO:0061542 GO:0102004
450.070.5054.220.090.661nkvC GO:0005737 GO:0008757 GO:0016020 GO:0016021 GO:0032259
460.070.5233.560.090.621p91A GO:0005737 GO:0006364 GO:0008168 GO:0008270 GO:0008989 GO:0016740 GO:0032259 GO:0046872 GO:0052911 GO:0070475
470.070.4703.700.090.574by9E GO:0003723 GO:0006364 GO:0008033 GO:0008168 GO:0016740 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0008168
GO-Score 0.77
Biological Processes GO:0043414 GO:0008213
GO-Score 0.60 0.60
Cellular Component GO:0005737
GO-Score 0.49

(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.