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I-TASSER results for job id Rv3669

[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
10.12 6 1jkeA ZN Rep, Mult 56,60
20.06 3 3nk1X GP7 Rep, Mult 23,39,84,85,88,105,116,117,120
30.06 3 2b2jA XE Rep, Mult 49,52,53
40.04 2 3g2wB III Rep, Mult 71,72,75,78,79,116,119,123
50.04 2 3pevB IHP Rep, Mult 63,67,104,107,108
60.04 2 4xgcC III Rep, Mult 54,55
70.02 1 3rovB III Rep, Mult 45,46
80.02 1 2p9xC ZN Rep, Mult 49,124
90.02 1 4ryoA MPG Rep, Mult 97,113,120
100.02 1 1h2u0 III Rep, Mult 105,109,110,139
110.02 1 2wsc4 CLA Rep, Mult 103,107
120.02 1 3cr3A MG Rep, Mult 21,33
130.02 1 2wse2 CLA Rep, Mult 71,72

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
10.0601bwkA0.5594.430.0530.8491.6.99.1NA
20.0601qoxM0.5644.570.0830.8723.2.1.21104
30.0601gonA0.5594.790.0830.8723.2.1.21NA
40.0603cmjA0.5604.840.0700.8783.2.1.21NA
50.0601hizA0.5494.470.0270.8313.2.1.8140
60.0602z1sA0.5664.470.0580.8553.2.1.21130
70.0601wcgA0.5714.520.0730.8553.2.1.147NA
80.0601us2A0.5524.470.0340.8373.2.1.8NA
90.0601gowA0.5624.710.0690.8893.2.1.23NA
100.0602pbgA0.5714.470.0710.8613.2.1.85NA
110.0601px8A0.5734.350.0400.8373.2.1.37NA
120.0601ujkB0.4824.130.1020.7273.4.23.4663
130.0602jieA0.5664.480.0450.8553.2.1.21NA
140.0601cbgA0.5724.430.0660.8433.2.1.21NA
150.0601dwaM0.5734.580.0710.8553.2.1.147NA
160.0601bgaA0.5734.530.0830.8663.2.1.21NA
170.0601vffA0.5484.640.0730.8493.2.1.21NA
180.0602bs9E0.5754.300.0470.8373.2.1.3736
190.0603hfwA0.5734.120.0530.8373.2.2.19NA

(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
00.230.6213.850.040.883feyA GO:0000184 GO:0000339 GO:0000398 GO:0003723 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005845 GO:0005846 GO:0006366 GO:0006368 GO:0006369 GO:0006370 GO:0006397 GO:0006405 GO:0006406 GO:0006417 GO:0006446 GO:0006810 GO:0008334 GO:0008380 GO:0008543 GO:0010467 GO:0016070 GO:0030307 GO:0030529 GO:0031047 GO:0031124 GO:0031442 GO:0034518 GO:0042795 GO:0044822 GO:0045292 GO:0051028 GO:0051168 GO:0098789 GO:1900363
10.220.6563.530.050.913juiA GO:0001541 GO:0003743 GO:0005085 GO:0005634 GO:0005737 GO:0005829 GO:0005851 GO:0006412 GO:0006413 GO:0006417 GO:0007568 GO:0009408 GO:0009749 GO:0014002 GO:0014003 GO:0031369 GO:0032057 GO:0034976 GO:0035690 GO:0042552 GO:0043434 GO:0043547 GO:0045948 GO:0048708
20.190.6502.950.060.841paqA GO:0003743 GO:0005085 GO:0005851 GO:0006412 GO:0006413 GO:0006417 GO:0006446 GO:0009058 GO:0016779 GO:0032045 GO:0043547
30.170.6482.890.060.823l6aA GO:0003723 GO:0003743 GO:0005829 GO:0005913 GO:0006412 GO:0006413 GO:0006417 GO:0006446 GO:0007050 GO:0008135 GO:0008219 GO:0016020 GO:0016281 GO:0044822 GO:0098609 GO:0098641
40.120.6452.770.040.802zu6B GO:0003723 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006915 GO:0007569 GO:0034393 GO:0043066 GO:0043508 GO:0045786 GO:0045892 GO:0051246 GO:1904761
50.110.5643.830.060.811ug3A GO:0000184 GO:0000289 GO:0001662 GO:0003723 GO:0003743 GO:0005737 GO:0005829 GO:0005913 GO:0006412 GO:0006413 GO:0006417 GO:0006446 GO:0008135 GO:0008190 GO:0016020 GO:0016032 GO:0016281 GO:0043488 GO:0044822 GO:0045666 GO:0098609 GO:0098641
60.080.5622.810.050.702iosA GO:0003723 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0006915 GO:0007569 GO:0034393 GO:0043066 GO:0043508 GO:0045892 GO:0051246 GO:1904761
70.070.6203.550.050.852fulA GO:0000166 GO:0001732 GO:0003743 GO:0005092 GO:0005096 GO:0005525 GO:0006412 GO:0006413 GO:0006446 GO:0022627 GO:0031369 GO:0033290 GO:0042256 GO:0043547 GO:0043614 GO:0045947 GO:0050790
80.070.6004.000.030.872fulE GO:0000166 GO:0001732 GO:0003743 GO:0005092 GO:0005096 GO:0005525 GO:0006412 GO:0006413 GO:0006446 GO:0022627 GO:0031369 GO:0033290 GO:0042256 GO:0043547 GO:0043614 GO:0045947 GO:0050790
90.070.6043.790.060.872iu1A GO:0000166 GO:0003743 GO:0003924 GO:0005525 GO:0005634 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0006412 GO:0006413 GO:0006446 GO:0008135 GO:0044822 GO:0098609 GO:0098641
100.070.5345.020.070.854d0jA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008422 GO:0016787 GO:0016798 GO:0030245 GO:0102483
110.070.6154.090.040.891h2uA GO:0000184 GO:0000339 GO:0000398 GO:0003723 GO:0005634 GO:0005654 GO:0005737 GO:0005739 GO:0005829 GO:0005845 GO:0005846 GO:0006366 GO:0006368 GO:0006369 GO:0006370 GO:0006397 GO:0006405 GO:0006406 GO:0006417 GO:0006446 GO:0006810 GO:0008334 GO:0008380 GO:0008543 GO:0010467 GO:0016070 GO:0030307 GO:0030529 GO:0031047 GO:0031124 GO:0031442 GO:0034518 GO:0042795 GO:0044822 GO:0045292 GO:0051028 GO:0051168 GO:0098789 GO:1900363
120.060.4694.700.060.721xdmB GO:0001889 GO:0003824 GO:0004332 GO:0005634 GO:0005737 GO:0005764 GO:0005815 GO:0005829 GO:0005856 GO:0005886 GO:0006000 GO:0006094 GO:0006096 GO:0006116 GO:0008092 GO:0009743 GO:0009750 GO:0010043 GO:0014070 GO:0016829 GO:0030388 GO:0030867 GO:0030868 GO:0031210 GO:0031668 GO:0032781 GO:0032869 GO:0034451 GO:0042493 GO:0042594 GO:0042802 GO:0043200 GO:0043231 GO:0043434 GO:0046688 GO:0048471 GO:0051117 GO:0051384 GO:0051591 GO:0061609 GO:0061621 GO:0061624 GO:0070061 GO:0070062 GO:0070072 GO:0070741
130.060.4764.270.060.722xn0A GO:0003824 GO:0004553 GO:0004557 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0052692
140.060.4054.520.080.621ujpA GO:0000162 GO:0003824 GO:0004834 GO:0006568 GO:0008152 GO:0008652 GO:0009073 GO:0016829
150.060.3825.390.070.663wpnA GO:0000166 GO:0000922 GO:0003777 GO:0005524 GO:0005737 GO:0005819 GO:0005829 GO:0005856 GO:0005871 GO:0005874 GO:0005876 GO:0006890 GO:0007018 GO:0007049 GO:0007051 GO:0007052 GO:0007059 GO:0007067 GO:0007100 GO:0008017 GO:0008574 GO:0016020 GO:0019886 GO:0019901 GO:0032403 GO:0046602 GO:0051225 GO:0051301 GO:0090307
160.060.3885.200.070.671v4vA GO:0008761 GO:0016853
170.060.4015.050.060.672mbgA GO:0005096 GO:0005829 GO:0006810 GO:0006897 GO:0006935 GO:0007165 GO:0007264 GO:0016020 GO:0016887 GO:0017160 GO:0022857 GO:0043087 GO:0043492 GO:0043547 GO:0048365 GO:0051056 GO:0055085
180.060.3974.800.010.642yxlA GO:0003723 GO:0006364 GO:0008168 GO:0008757 GO:0032259


Consensus prediction of GO terms
 
Molecular Function GO:0003743 GO:0016772 GO:0005085 GO:0044822 GO:0045296 GO:0098632
GO-Score 0.48 0.39 0.37 0.36 0.33 0.33
Biological Processes GO:0031440 GO:0009452 GO:0071427 GO:0098787 GO:0045927 GO:0000377 GO:0006378 GO:0050685 GO:0006353 GO:0006354 GO:0051028 GO:0006405 GO:0001558 GO:0016458 GO:0009301 GO:0000956 GO:0007169 GO:0044344 GO:0008585 GO:0022602 GO:0045727 GO:0008366 GO:0009266 GO:0045947 GO:0021782 GO:0043558 GO:0009746 GO:1901652 GO:0042493 GO:0048709 GO:0009725 GO:0032055 GO:0048708 GO:0043547 GO:0022402 GO:0045786 GO:0007155
GO-Score 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.46 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 0.44 0.44 0.37 0.33 0.33 0.33
Cellular Component GO:0005829 GO:0034518 GO:1990904 GO:0005851 GO:0005911 GO:0005912 GO:0005654
GO-Score 0.56 0.46 0.46 0.37 0.33 0.33 0.32

(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.