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I-TASSER results for job id Rv3120

[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
10.59 37 4necA SAH Rep, Mult 18,22,29,55,56,57,76,77,78,103,104,105,121,122,123
20.03 2 4er6A AW2 Rep, Mult 41,53,55,56,57,61,76,77,78,103,104,105,119,121,124,143,144,194
30.01 1 2xvaB ZN Rep, Mult 35,36

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
10.2963lccA0.8162.770.1590.9752.1.1.-33,82,101
20.1713e05D0.6513.040.1170.8002.1.1.13282,100
30.1542iftA0.6352.520.1220.7402.1.1.52NA
40.1433bgdA0.7553.320.0870.9302.1.1.67121
50.1012ex4A0.7313.390.1230.9152.1.1.-NA
60.0981f38A0.6482.870.1790.7952.1.1.-NA
70.0972pxxA0.6983.220.1540.8653.4.24.7160
80.0871xcjA0.7093.390.1220.9052.1.1.218
90.0873e05B0.6493.010.1220.7952.1.1.132NA
100.0833hnrA0.6633.150.1450.8152.1.1.-NA
110.0763gdhA0.6493.000.1170.8002.1.1.-NA
120.0743cbgA0.6763.200.1150.8352.1.1.-NA
130.0743bwmA0.6673.210.1130.8302.1.1.6NA
140.0733grzB0.6492.780.1290.7702.1.1.-NA
150.0732cl5A0.6643.240.1010.8302.1.1.6NA
160.0601xxlA0.7102.620.1200.8302.1.1.-NA
170.0601wznA0.7293.230.1870.8952.1.1.-NA
180.0602vdwG0.7183.350.1030.8902.7.7.50NA
190.0602h11B0.7513.210.0940.9202.1.1.6728,54,62
200.0601ri5A0.6933.040.1200.8452.1.1.5656,60,104
210.0602aovA0.6973.600.0650.9102.1.1.8102
220.0601tpyA0.7303.380.1220.9152.1.1.79NA
230.0601ri1A0.6943.020.1200.8452.1.1.5676
240.0602opbB0.7193.370.1050.9102.1.1.2857,76
250.0602ytzA0.6903.210.1040.8502.1.1.3276,123
260.0603g5tA0.6973.580.1050.8952.1.1.14556,63,86
270.0603c3yA0.6913.370.1090.8652.1.1.1048
280.0601jq3A0.6983.570.1050.9052.5.1.1677
290.0602i62C0.7283.500.1340.9302.1.1.157,79,82,85,104
300.0601kpiA0.7263.300.1130.9102.1.1.79NA
310.0601l1eA0.7123.120.1140.8802.1.1.79NA
320.0602iipA0.7423.500.1610.9502.1.1.157,79,82,104
330.0603duwA0.6923.240.1420.8602.1.1.-NA
340.0602fk8A0.7343.180.0940.9052.1.1.-NA

(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
00.350.8162.770.160.973lccA GO:0005886 GO:0006952 GO:0008168 GO:0008757 GO:0016740 GO:0018708 GO:0019762 GO:0032259
10.310.7663.340.120.974kifB GO:0008168 GO:0016740 GO:0017000 GO:0032259
20.300.7732.910.200.934necB GO:0008168 GO:0016740 GO:0032259
30.280.6722.760.180.802i6gB GO:0005737 GO:0008168 GO:0008757 GO:0016740 GO:0032259 GO:0046690
40.270.7523.210.090.922bzgA GO:0005737 GO:0005829 GO:0006139 GO:0008119 GO:0008168 GO:0008757 GO:0016740 GO:0032259 GO:0070062
50.260.7362.920.200.893busA GO:0008152 GO:0008168 GO:0016740 GO:0032259
60.250.7633.250.130.953f4kA GO:0005737 GO:0008168 GO:0008757 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
70.250.7553.320.090.933bgdA GO:0005737 GO:0006139 GO:0008119 GO:0008168 GO:0008757 GO:0016740 GO:0032259 GO:0070062
80.250.6652.830.190.812kw5A GO:0005737 GO:0008757 GO:0032259
90.240.6992.820.180.823sm3A GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0046872
100.240.7012.680.170.822xvaA GO:0005737 GO:0005829 GO:0008168 GO:0008757 GO:0009636 GO:0016740 GO:0032259 GO:0046677 GO:0046690
110.240.7673.140.160.934krhA GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
120.240.6983.330.180.873ou7A GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
130.240.6833.460.190.883g2pA GO:0046872 GO:0051536 GO:0051539
140.240.7052.710.140.832p8jB GO:0008152 GO:0008168 GO:0016740 GO:0032259
150.230.7643.110.140.943ofkA GO:0008168 GO:0008757 GO:0009312 GO:0009877 GO:0016740 GO:0032259
160.230.7293.230.190.901wznA
170.230.7243.570.140.921bhjA GO:0001887 GO:0005542 GO:0005634 GO:0005737 GO:0005829 GO:0006544 GO:0008168 GO:0008757 GO:0016594 GO:0016740 GO:0017174 GO:0032259 GO:0046498 GO:0046500 GO:0046655 GO:0051262 GO:0051289 GO:0098603 GO:1901052
180.230.6773.260.140.853mggB GO:0008168 GO:0016740 GO:0032259
190.230.7483.430.120.943kkzA GO:0046872 GO:0051536 GO:0051539
200.230.6773.290.110.833dtnA GO:0046872
210.220.7102.930.150.844htfB GO:0008033 GO:0008168 GO:0016740 GO:0032259
220.220.6982.800.140.833l8dA GO:0008152 GO:0008168 GO:0016740 GO:0032259
230.200.6333.240.110.783cggA GO:0008168 GO:0016740 GO:0032259
240.180.7273.150.110.894iv8A GO:0000234 GO:0008152 GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
250.170.6693.710.180.892yqzA GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
260.150.7633.040.170.924pneB GO:0008152 GO:0008168 GO:0016740 GO:0032259
270.140.7073.380.150.893h2bB GO:0008168 GO:0016740 GO:0032259
280.140.7612.900.110.923uj7A GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
290.130.7243.090.130.883e23A GO:0008152 GO:0008168 GO:0032259 GO:0046872 GO:0051536 GO:0051539
300.130.7383.280.180.914qdkA GO:0005737 GO:0008168 GO:0008757 GO:0015979 GO:0015995 GO:0016740 GO:0032259 GO:0036068 GO:0046406
310.130.7303.160.150.902avnA GO:0008152 GO:0008168 GO:0016740 GO:0032259
320.120.7123.280.160.881y8cA GO:0008168 GO:0016740 GO:0032259
330.120.7203.000.150.891ve3B GO:0046872 GO:0051536 GO:0051539
340.120.7113.240.170.894oqdC GO:0008168 GO:0008757 GO:0016740 GO:0017000 GO:0032259 GO:0042803
350.120.7463.310.140.933ggdA
360.120.7133.170.140.895bszA GO:0008168 GO:0016740 GO:0032259
370.120.7333.080.130.905je1A GO:0008168 GO:0016740 GO:0032259
380.110.7533.320.170.944hh4C GO:0008170 GO:0032259
390.110.7512.810.120.904gekG GO:0002098 GO:0008168 GO:0016300 GO:0016740 GO:0016743 GO:0030488 GO:0032259 GO:1904047
400.100.7392.750.120.881im8A GO:0002098 GO:0005737 GO:0008757 GO:0016300 GO:0016740 GO:0016743 GO:0030488 GO:0032259 GO:1904047
410.100.6413.170.140.793mtiB GO:0008168 GO:0016740 GO:0032259
420.090.7082.640.120.832gluA GO:0005737 GO:0008152 GO:0008168 GO:0008757 GO:0016740 GO:0032259
430.080.7563.060.120.934mwzB GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
440.070.6783.280.130.855bp9A GO:0008168 GO:0016740 GO:0032259
450.070.6492.600.150.763cjtA GO:0005737 GO:0006479 GO:0008168 GO:0008276 GO:0016740 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0018708
GO-Score 0.35
Biological Processes GO:0032259 GO:0010035 GO:0046483 GO:0034641 GO:1901360 GO:0006725 GO:0044238 GO:0006952 GO:0019762 GO:0017000
GO-Score 0.83 0.56 0.53 0.53 0.53 0.53 0.46 0.35 0.35 0.31
Cellular Component GO:0031988 GO:0044444 GO:1903561 GO:0005886
GO-Score 0.53 0.53 0.53 0.35

(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.