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I-TASSER results for job id Rv0052

[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 4 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
10.12 4 2o01F CLA Rep, Mult 132,136,139
20.09 3 3maxB NA Rep, Mult 42,73,75,80,81
30.09 3 1w5cB CLA Rep, Mult 129,136
40.03 1 1rw70 III Rep, Mult 89,91,110,112,113,114,116,117,118,119,137
50.03 1 4emlE MPD Rep, Mult 43,44,74,127,130,131
60.03 1 2no5A CNR Rep, Mult 137,140
70.03 1 2ab00 III Rep, Mult 1,20,23,24,25,26,95,116,126,128,129,130,132,154,155,156,157
80.03 1 3bweD PO4 Rep, Mult 21,45,46
90.03 1 2r8uA MOO Rep, Mult 144,145
100.03 1 2zuvA NO3 Rep, Mult 3,4,138

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
10.0602vqjA0.5125.110.0920.8453.5.1.98102
20.0601yaaA0.4984.840.0450.8132.6.1.1NA
30.0602v78A0.4955.090.0730.7972.7.1.478
40.0601aamA0.5024.700.0840.8072.6.1.1NA
50.0602ghrA0.5004.210.1090.7062.3.1.46NA
60.0601qo9A0.5015.180.0350.8403.1.1.7NA
70.0601t3tA0.4934.300.1090.7176.3.5.3NA
80.0602nvrA0.5015.220.0560.8613.5.1.98140
90.0601gpmA0.4914.850.1030.7436.3.5.2NA
100.0601aatA0.5024.750.0460.8022.6.1.1NA
110.0601vm7A0.4914.780.0790.7492.7.1.15NA
120.0601iphA0.5012.470.1650.5991.11.1.6138
130.0602a9yA0.4854.900.0540.7752.7.1.20NA
140.0602v4uA0.5004.940.1330.7916.3.4.244,47
150.0602qcvA0.5025.020.1050.7862.7.1.92NA
160.0603ii0C0.4924.820.0590.7912.6.1.1NA
170.0601akaA0.4934.820.0650.8022.6.1.1NA
180.0601ajrA0.5004.710.0590.7972.6.1.1NA
190.0603maxA0.5135.200.0760.8773.5.1.98NA

(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
00.470.6892.540.180.833er6A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0043565
10.260.7852.240.260.893mgkB GO:0006508 GO:0008233
20.220.7212.210.200.834e08A GO:0003713 GO:0005634 GO:0005739 GO:0005829 GO:0006357 GO:0006979 GO:0008344 GO:0019172 GO:0019243 GO:0019249 GO:0042775 GO:0046626 GO:0048640 GO:0070301
30.210.7072.100.180.813graA GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0043565
40.210.6882.480.210.824ge3A GO:0005634 GO:0005737 GO:0005829 GO:0016829 GO:0019172 GO:0019249 GO:0061727 GO:1990748
50.190.7122.480.190.832ab0A GO:0003713 GO:0005634 GO:0005739 GO:0005829 GO:0006357 GO:0009228 GO:0009408 GO:0016787 GO:0019172 GO:0019243 GO:0019249 GO:0034599 GO:0042026 GO:0042254 GO:0070301
60.190.7012.450.160.823ot1A GO:0003713 GO:0003824 GO:0005634 GO:0005739 GO:0005829 GO:0006357 GO:0009228 GO:0019172 GO:0019243 GO:0019249 GO:0070301
70.180.6412.280.160.751g2iA GO:0005737 GO:0006508 GO:0008233 GO:0016787 GO:0016798
80.180.6722.570.170.813f5dA GO:0006508 GO:0008233 GO:0016787
90.180.7292.100.200.833b38A GO:0000785 GO:0001047 GO:0001933 GO:0001963 GO:0003690 GO:0003697 GO:0003713 GO:0003723 GO:0003729 GO:0005102 GO:0005507 GO:0005634 GO:0005737 GO:0005739 GO:0005747 GO:0005758 GO:0005759 GO:0005783 GO:0005829 GO:0005886 GO:0005913 GO:0006469 GO:0006508 GO:0006517 GO:0006914 GO:0006954 GO:0006979 GO:0007005 GO:0007265 GO:0007338 GO:0008134 GO:0008233 GO:0008344 GO:0010273 GO:0010628 GO:0010629 GO:0016020 GO:0016532 GO:0016605 GO:0016684 GO:0016787 GO:0018323 GO:0019172 GO:0019243 GO:0019249 GO:0019899 GO:0019900 GO:0019955 GO:0030424 GO:0031397 GO:0032091 GO:0032148 GO:0032435 GO:0032757 GO:0033138 GO:0033234 GO:0034599 GO:0034614 GO:0036470 GO:0036471 GO:0036478 GO:0042177 GO:0042493 GO:0042542 GO:0042743 GO:0042802 GO:0042803 GO:0043005 GO:0043066 GO:0043523 GO:0043524 GO:0044297 GO:0044388 GO:0044390 GO:0045121 GO:0045340 GO:0045560 GO:0045944 GO:0046295 GO:0046826 GO:0048471 GO:0050681 GO:0050727 GO:0050787 GO:0050821 GO:0051091 GO:0051444 GO:0051583 GO:0051881 GO:0051897 GO:0051899 GO:0051920 GO:0060081 GO:0060548 GO:0060765 GO:0070062 GO:0070301 GO:0070491 GO:0090073 GO:0097110 GO:0098609 GO:0098641 GO:0098793 GO:0098869 GO:1900182 GO:1901215 GO:1901671 GO:1901984 GO:1902177 GO:1902236 GO:1902903 GO:1902958 GO:1903073 GO:1903094 GO:1903122 GO:1903135 GO:1903136 GO:1903168 GO:1903178 GO:1903181 GO:1903190 GO:1903197 GO:1903200 GO:1903202 GO:1903204 GO:1903206 GO:1903208 GO:1903377 GO:1903384 GO:1903428 GO:1903599 GO:1990381 GO:1990422 GO:2000157 GO:2000277 GO:2000679 GO:2000825 GO:2001237 GO:2001268
100.170.6252.330.120.734d1yA GO:0000166 GO:0006508 GO:0008233
110.160.7403.120.170.913fseB GO:0016798
120.130.6382.330.150.753l18A GO:0006508 GO:0008233 GO:0016798
130.130.6183.070.160.784i2nA GO:0006508 GO:0008233 GO:0016829 GO:0042026
140.120.7112.170.200.824k2hD GO:0000987 GO:0003700 GO:0005829 GO:0006355 GO:0006508 GO:0008233 GO:0019172 GO:0019243 GO:0046872
150.120.7082.910.170.843uk7C GO:0004462 GO:0016798 GO:0016829 GO:0019172 GO:0019243 GO:0019249
160.090.6562.240.150.762vrnA GO:0006508 GO:0008233 GO:0016798 GO:0019172 GO:0019243 GO:0019249 GO:0046872
170.080.6392.570.170.764y0nB GO:0016798
180.080.6623.110.150.833efeB GO:0006541 GO:0016740
190.070.6492.150.140.751oi4A GO:0005737 GO:0006979 GO:0009268 GO:0009408 GO:0009411 GO:0016787 GO:0016798 GO:0019172 GO:0019243 GO:0019249 GO:0042802
200.070.4913.970.150.681kxjA GO:0000105 GO:0000107 GO:0005622 GO:0005737 GO:0006541 GO:0008652 GO:0016740 GO:0016763
210.060.3815.520.070.661nqkA GO:0004497 GO:0008726 GO:0009408 GO:0016491 GO:0016705 GO:0042802 GO:0046306 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0043565 GO:0003700 GO:0016787 GO:0003712 GO:0019172
GO-Score 0.58 0.58 0.53 0.44 0.39
Biological Processes GO:0006355 GO:0019538 GO:0048638 GO:0034614 GO:0051093 GO:0030534 GO:0042542 GO:0007626 GO:0009966 GO:0006366 GO:0061727 GO:1900076 GO:0045926 GO:0042773 GO:0008286 GO:0098754 GO:0019249
GO-Score 0.58 0.53 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.43 0.39
Cellular Component GO:0005634 GO:0005829
GO-Score 0.39 0.39

(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.