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I-TASSER results for job id Rv3212

[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
10.10 5 1bl9A DHE Rep, Mult 72,73,75,111,112,125,154,155,156,204,262,302,303,345,357,384,389
20.06 3 5ealA 5ML Rep, Mult 72,73,86,109,110,111,112,153,168,202,204,384
30.06 3 1nexB III Rep, Mult 86,111,125,153,168,204
40.04 2 3frpA CA Rep, Mult 345,362,363,365
50.04 2 2ovqB III Rep, Mult 70,111,125,151,152,154,168,204,224,259,316,344,358,384
60.02 1 1flgA CA Rep, Mult 34,37,40
70.02 1 4h5jB K Rep, Mult 74,75,113,114,386
80.02 1 3mksD C1C Rep, Mult 104,105,107,133,134,135,142,144,145
90.02 1 4nbmD MG Rep, Mult 73,384
100.02 1 3e4qA CA Rep, Mult 96,97,101
110.02 1 1ztzA III Rep, Mult 365,369
120.02 1 3pe7A CA Rep, Mult 324,326
130.02 1 1yfqA CA Rep, Mult 401,402
140.02 1 3ebzB IMD Rep, Mult 386,397
150.02 1 2z2pA DOL Rep, Mult 265,284,285
160.02 1 3c9iC XE Rep, Mult 132,135

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
10.0671ri6A0.5614.290.0840.7053.1.1.31NA
20.0671g72A0.7183.050.1080.8211.1.99.8NA
30.0672h47H0.5554.710.0780.7271.4.99.475
40.0673c75J0.5514.930.0740.7301.4.99.375,78,94
50.0662gc7A0.5474.550.0870.6951.4.99.375,78,93
60.0601gjqA0.6794.030.0680.8211.7.99.1,1.7.2.1NA
70.0602ebsB0.5744.650.0830.7493.2.1.15093
80.0601yiqA0.6333.990.0910.7711.1.99.-151
90.0602d0vA0.7232.980.0950.8211.1.99.8151
100.0601w6sC0.7183.080.1170.8211.1.99.8151
110.0601fwxA0.5404.380.0820.6881.7.99.6NA
120.0601lrwC0.7263.040.1220.8231.1.99.8NA
130.0601v0eA0.5004.870.0750.6763.2.1.129NA
140.0601madH0.5474.770.0620.7151.4.99.3121,135
150.0601e5tA0.5514.870.1000.7303.4.21.26NA
160.0601kv9A0.7203.040.1400.8211.1.99.-151
170.0602bixA0.5145.260.0660.7051.14.99.-80
180.0601orvA0.5635.070.0720.7693.4.14.5NA
190.0601sllA0.5055.270.0500.6934.2.2.15NA
200.0602d5lA0.5734.640.0580.7473.4.14.-NA
210.0601z4zA0.5075.170.0410.7003.2.1.18NA
220.0602jkbA0.5095.170.0540.6903.2.1.18,4.2.2.15NA
230.0602bklB0.5524.620.0830.7253.4.21.26NA
240.0602gbcA0.5994.870.0600.8013.4.14.5,3.4.15.5NA

(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
00.310.8161.090.170.834hdjA GO:0009279 GO:0016020 GO:0043165 GO:0051205
10.260.7572.850.140.854pk1A GO:0007155 GO:0009279 GO:0016020 GO:0016021 GO:0019867 GO:0042802 GO:0043165 GO:0051205 GO:0071709 GO:1990063
20.120.7263.050.140.824maeA GO:0005509 GO:0016020 GO:0016491 GO:0016614 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0052934 GO:0052935 GO:0052936 GO:0055114
30.120.7263.020.100.824cvbA GO:0046872
40.120.6333.990.090.771yiqA GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0042597 GO:0046872 GO:0055114 GO:0070968
50.120.7242.980.110.821lrwA GO:0005509 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0042597 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
60.120.7183.080.120.821w6sC GO:0005509 GO:0005886 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
70.120.7193.080.110.821flgA GO:0005509 GO:0006069 GO:0016020 GO:0016491 GO:0016614 GO:0018468 GO:0030288 GO:0042597 GO:0046872 GO:0052934 GO:0052935 GO:0052936 GO:0055114
80.120.7253.030.120.824tqoA GO:0005509 GO:0015946 GO:0016020 GO:0016614 GO:0018468 GO:0030288 GO:0046872 GO:0055114
90.120.7212.570.140.794immA GO:0009279 GO:0016020 GO:0043165 GO:0046872 GO:0051205
100.110.7232.980.100.822d0vA GO:0005509 GO:0016020 GO:0016614 GO:0030288 GO:0046872 GO:0055114
110.110.7183.070.110.824aahA GO:0005509 GO:0005886 GO:0015945 GO:0016020 GO:0016491 GO:0016614 GO:0030288 GO:0046872 GO:0052930 GO:0052931 GO:0052932 GO:0052933 GO:0055114
120.110.6304.020.110.771kb0A GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0030288 GO:0042597 GO:0046872 GO:0055114
130.070.7203.040.140.821kv9A GO:0005509 GO:0009055 GO:0016020 GO:0016491 GO:0016614 GO:0020037 GO:0030288 GO:0042597 GO:0046872 GO:0055114 GO:0070968
140.060.3247.130.070.562du2A GO:0000166 GO:0003824 GO:0010181 GO:0016491 GO:0046872 GO:0055114
150.060.3056.520.060.484k3cA GO:0009279 GO:0016020 GO:0016021 GO:0019867 GO:0043165 GO:0051205 GO:0071709
160.060.2607.260.040.454xlaA GO:0009405
170.060.2547.170.050.443g0tA GO:0003824 GO:0008483 GO:0009058 GO:0016740 GO:0030170
180.060.2587.380.050.452y4oA GO:0000166 GO:0003824 GO:0008152 GO:0010124 GO:0016874 GO:0046872 GO:0047475


Consensus prediction of GO terms
 
Molecular Function GO:0005515 GO:0016491 GO:0046872
GO-Score 0.52 0.46 0.46
Biological Processes GO:0022610 GO:0051205 GO:0043165 GO:0044710
GO-Score 0.52 0.49 0.49 0.46
Cellular Component GO:0031246 GO:0098796
GO-Score 0.52 0.52

(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.