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I-TASSER results for job id Rv1945

[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
10.19 14 3d2rA ADP Rep, Mult 270,273,274,310,315,323,358,359,392
20.08 6 1tf3A ZN Rep, Mult 364,369,379,380
30.06 4 2q8gA AZX Rep, Mult 31,35,36,39,48,49,52,53,172,175
40.04 3 1focA HEM Rep, Mult 364,369
50.03 2 2bu8A TF4 Rep, Mult 61,92,126,127,130,165,169,170,173
60.03 2 3crlA K Rep, Mult 24,25,26,27,28,63,437,438,439
70.03 2 2zdxB P4A Rep, Mult 267,270,274,310,312,314,315,323,413
80.01 1 1s0vC APC Rep, Mult 258,262,263,266,267
90.01 1 2btz0 III Rep, Mult 28,155,159,162,243,292,296,302,303,305,307,316,317,318,423,434,435,436,437,439
100.01 1 2bu7A TF3 Rep, Mult 74,75,77,78,137,141,152,153,157,444
110.01 1 3knvA ZN Rep, Mult 364,369,380,399

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
10.2302q8gA0.7352.570.1140.7912.7.11.2NA
20.2141y8pA0.7392.310.1220.7882.7.11.2NA
30.2072zdxA0.6832.140.1270.7292.7.11.2NA
40.1721gkzA0.6053.070.1100.6762.7.11.4,2.7.1.115NA
50.1502pnrF0.6862.410.1280.7382.7.11.2411
60.0601jqoA0.3556.560.0570.5424.1.1.31NA
70.0601mswD0.2917.120.0230.4762.7.7.6NA
80.0602pnrB0.6862.410.1280.7382.7.11.2NA
90.0603ffzA0.3617.060.0260.5973.4.24.69NA
100.0601fftA0.3626.110.0490.5221.10.3.-NA
110.0603crlB0.7382.330.1160.7912.7.11.2265,325
120.0602ckjA0.3557.000.0330.5731.17.1.4,1.17.3.2NA
130.0602e1qA0.3707.420.0330.6231.17.3.2,1.17.1.4NA
140.0602rnpC0.3257.450.0140.5402.7.7.6NA
150.0603ebgA0.3547.480.0670.6013.4.11.-NA
160.0601oqzB0.3707.310.0560.6263.5.1.93NA
170.0601xmeA0.3585.900.0810.5181.9.3.1NA
180.0601clqA0.3027.390.0450.5132.7.7.7403
190.0603d2rB0.7202.640.1270.7772.7.11.2NA
200.0602b4kA0.3156.990.0500.5043.1.1.43361
210.0603btaA0.3547.420.0370.6013.4.24.69NA
220.0602occN0.3676.140.0420.5291.9.3.199
230.0602vuaA0.2767.270.0610.4583.4.24.69128,131,172
240.0602wj2A0.3616.900.0470.5773.5.1.99NA

(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
00.300.7382.330.120.793crlB GO:0000166 GO:0004674 GO:0004740 GO:0005524 GO:0005739 GO:0005759 GO:0005967 GO:0005975 GO:0006006 GO:0006111 GO:0006468 GO:0006885 GO:0008286 GO:0010510 GO:0010565 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0031670 GO:0032403 GO:0042593 GO:0042803 GO:0045254 GO:0046982
10.220.7352.570.110.792q8gA GO:0000166 GO:0004672 GO:0004740 GO:0005524 GO:0005739 GO:0005759 GO:0005967 GO:0005975 GO:0006006 GO:0006468 GO:0008283 GO:0008631 GO:0010510 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0097411 GO:0098779
20.190.6862.410.130.742pnrB GO:0000166 GO:0004672 GO:0004674 GO:0004740 GO:0005524 GO:0005739 GO:0005759 GO:0005975 GO:0006006 GO:0010510 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0035357 GO:0071333 GO:0071398 GO:0097411 GO:2000377
30.140.7392.310.120.791y8pA GO:0000166 GO:0004672 GO:0004674 GO:0004740 GO:0005524 GO:0005739 GO:0005759 GO:0005975 GO:0006006 GO:0010510 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0018105 GO:0035357 GO:0071333 GO:0071398 GO:0097411 GO:2000377
40.110.7202.640.130.783d2rB GO:0000166 GO:0002230 GO:0004672 GO:0004740 GO:0005524 GO:0005739 GO:0005743 GO:0005759 GO:0005975 GO:0006006 GO:0006468 GO:0006885 GO:0008286 GO:0009267 GO:0010510 GO:0010565 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0042304 GO:0042593 GO:0042594 GO:0045124 GO:0046320 GO:0071398 GO:0072593 GO:0098792 GO:2000811
50.090.6832.140.130.732zdxA GO:0000166 GO:0002230 GO:0004672 GO:0004740 GO:0005524 GO:0005739 GO:0005743 GO:0005759 GO:0005975 GO:0006006 GO:0006468 GO:0006885 GO:0008286 GO:0009267 GO:0010510 GO:0010565 GO:0010906 GO:0016301 GO:0016310 GO:0016740 GO:0042304 GO:0042593 GO:0042594 GO:0045124 GO:0046320 GO:0071398 GO:0072593 GO:0098792 GO:2000811
60.070.6053.070.110.681gkzA GO:0000166 GO:0004672 GO:0004674 GO:0005524 GO:0005739 GO:0005759 GO:0005947 GO:0006468 GO:0009083 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0047323
70.060.3423.760.070.404javA GO:0000155 GO:0000160 GO:0000166 GO:0005524 GO:0005622 GO:0007165 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0023014
80.060.3234.350.060.394i5sB GO:0000155 GO:0000160 GO:0000166 GO:0005524 GO:0005622 GO:0006355 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0023014
90.060.3204.610.070.394gczB GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0005524 GO:0005622 GO:0006351 GO:0006355 GO:0007165 GO:0009399 GO:0009881 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0018298 GO:0023014 GO:0046872 GO:0050896
100.060.2917.440.050.494rizC GO:0003824 GO:0016829 GO:0016831 GO:0019752 GO:0030170
110.060.3143.740.090.373d36B
120.060.2847.220.040.464oh3A GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
130.060.2817.150.040.464oh3B GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
140.060.2817.280.050.465a2nA GO:0005215 GO:0005886 GO:0006810 GO:0006857 GO:0009414 GO:0009635 GO:0009734 GO:0010167 GO:0015112 GO:0015293 GO:0015706 GO:0016020 GO:0016021 GO:0042128 GO:0055085
150.060.2427.100.020.394zviA GO:0000166 GO:0000287 GO:0003677 GO:0003916 GO:0003918 GO:0005524 GO:0005694 GO:0005737 GO:0006261 GO:0006265 GO:0016853 GO:0046677 GO:0046872
160.060.2842.640.100.314pl9A GO:0000155 GO:0000160 GO:0000166 GO:0001944 GO:0002237 GO:0004673 GO:0005524 GO:0005783 GO:0005789 GO:0006952 GO:0007165 GO:0009408 GO:0009625 GO:0009651 GO:0009690 GO:0009723 GO:0009727 GO:0009733 GO:0009737 GO:0009739 GO:0009873 GO:0010105 GO:0010119 GO:0010182 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014 GO:0038199 GO:0042742 GO:0042802 GO:0046872 GO:0050665 GO:0050896 GO:0051301 GO:0051740 GO:0052544 GO:0071281 GO:1900140
170.060.2802.680.110.313sl2A GO:0000155 GO:0000160 GO:0000166 GO:0004673 GO:0004871 GO:0005524 GO:0005622 GO:0005886 GO:0007165 GO:0016020 GO:0016021 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0018106 GO:0023014
180.060.2326.620.060.364xeoA GO:0000049 GO:0000166 GO:0001942 GO:0002161 GO:0003676 GO:0003723 GO:0004812 GO:0004813 GO:0005524 GO:0005737 GO:0005739 GO:0005829 GO:0006400 GO:0006412 GO:0006418 GO:0006419 GO:0006450 GO:0006457 GO:0008033 GO:0008270 GO:0016020 GO:0016597 GO:0016874 GO:0016876 GO:0021680 GO:0030968 GO:0034620 GO:0043039 GO:0043200 GO:0043524 GO:0043588 GO:0046872 GO:0050885 GO:0050905 GO:0070062


Consensus prediction of GO terms
 
Molecular Function GO:0005524 GO:0004740 GO:0046983 GO:0044877 GO:0042802 GO:0004674
GO-Score 0.67 0.67 0.60 0.60 0.60 0.51
Biological Processes GO:0010906 GO:0010510 GO:0006094 GO:0043255 GO:0007584 GO:0031669 GO:0018105 GO:0097411 GO:0000423 GO:0036473 GO:0098780 GO:0097193 GO:0071398 GO:0006885 GO:0008286 GO:0035357 GO:0071333 GO:2000377
GO-Score 0.67 0.67 0.60 0.60 0.60 0.60 0.51 0.46 0.44 0.44 0.44 0.44 0.38 0.38 0.38 0.31 0.31 0.31
Cellular Component GO:0005967
GO-Score 0.46

(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.