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I-TASSER results for job id Rv1742

[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
10.08 4 3bmzA PG4 Rep, Mult 28,49,60,123,124,215,235,237
20.06 3 1q5yA NI Rep, Mult 8,12
30.04 2 3pguA NA Rep, Mult 202,203,205,209
40.04 2 1icrA NIO Rep, Mult 135,136
50.02 1 2f2hA XTG Rep, Mult 5,6
60.02 1 2v43A CYS Rep, Mult 139,142,156,169,171
70.02 1 1ycfA ZN Rep, Mult 198,202
80.02 1 2w4zC AMP Rep, Mult 173,182
90.02 1 2qtkA C8E Rep, Mult 27,46,236,238
100.02 1 3kniH MG Rep, Mult 208,209
110.02 1 2y2xA C8E Rep, Mult 27,200,214,216,234,236
120.02 1 1ib4A MAN Rep, Mult 23,52
130.02 1 3uomA CA Rep, Mult 141,165
140.02 1 1tlzB URI Rep, Mult 47,60,69,71
150.02 1 3pyrY MG Rep, Mult 5,132,137
160.02 1 3fidB CXE Rep, Mult 56,58,71,73,78
170.02 1 1khrA VIR Rep, Mult 137,173,175
180.02 1 3m4wA III Rep, Mult 38,215,230,233,235
190.02 1 1uynX CXE Rep, Mult 200,202,204,214,216

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
10.0601usrA0.3795.540.0500.6123.2.1.18NA
20.0602h5uA0.3646.180.0350.6571.10.3.2NA
30.0601zwxA0.4395.640.0410.7273.1.4.12NA
40.0602jf6B0.4186.040.0530.7183.2.1.105NA
50.0601kyaA0.3636.070.0360.6451.10.3.2NA
60.0603gnrA0.4086.290.0330.7313.2.1.21NA
70.0601rm6A0.4215.640.0690.6861.3.99.20NA
80.0601np2A0.4076.020.0490.7103.2.1.21NA
90.0602hrgA0.3655.880.0680.6291.10.3.2NA
100.0601od0B0.4146.110.0750.7223.2.1.21NA
110.0601im0A0.4265.210.0370.6573.1.1.32,3.1.1.4158
120.0601dgjA0.4165.610.0650.6611.2.-.-NA
130.0602o06A0.4155.650.0770.6902.5.1.1610,159
140.0603aboA0.4125.940.0510.7104.3.1.7NA
150.0602cygA0.4106.040.0480.7223.2.1.39140
160.0601z4zA0.4306.060.0510.7473.2.1.18NA
170.0601qoxA0.4126.140.0530.7183.2.1.21NA
180.0603i4zA0.4155.210.0690.6412.5.1.34125
190.0602ddtA0.4335.600.0320.7143.1.4.12239

(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
00.070.5243.530.060.672w7qA GO:0006810 GO:0008565 GO:0015031 GO:0042597 GO:0042953 GO:0042954 GO:0044874 GO:0072323
10.070.5293.740.070.693wjtA GO:0006810 GO:0008565 GO:0009279 GO:0015031 GO:0016020
20.070.4914.940.050.734v3gA GO:0016021 GO:0098657
30.070.4893.700.060.642zpcA GO:0006810 GO:0008565 GO:0015031 GO:0030288 GO:0042597 GO:0042953 GO:0042954 GO:0044874 GO:0072323
40.070.4963.680.040.644ki3I GO:0006810 GO:0008565 GO:0015031 GO:0042597 GO:0042953 GO:0042954
50.060.3136.100.040.551r88A GO:0005576 GO:0016740 GO:0016746
60.060.3426.100.040.593wt0D GO:0005886 GO:0007049 GO:0008360 GO:0009898 GO:0016020 GO:0032153 GO:0043093 GO:0051301
70.060.3616.310.030.663sajC GO:0001919 GO:0001965 GO:0004872 GO:0004970 GO:0004971 GO:0005216 GO:0005234 GO:0005769 GO:0005783 GO:0005789 GO:0005829 GO:0005886 GO:0006810 GO:0006811 GO:0007616 GO:0008179 GO:0008328 GO:0009636 GO:0009986 GO:0010226 GO:0014069 GO:0014070 GO:0016020 GO:0016021 GO:0019228 GO:0019901 GO:0019904 GO:0021510 GO:0030054 GO:0030165 GO:0030425 GO:0031267 GO:0031489 GO:0031594 GO:0031623 GO:0031681 GO:0031698 GO:0032279 GO:0032281 GO:0032355 GO:0034220 GO:0035235 GO:0035249 GO:0042220 GO:0042493 GO:0042802 GO:0042803 GO:0042995 GO:0043005 GO:0043025 GO:0043197 GO:0043198 GO:0043234 GO:0043434 GO:0044309 GO:0045202 GO:0045211 GO:0045838 GO:0046685 GO:0048167 GO:0050804 GO:0050806 GO:0051018 GO:0051602 GO:0060076 GO:0060992 GO:0071230 GO:0071359 GO:0071363 GO:0071375 GO:0071407 GO:0071418
80.060.3055.350.050.493c8wA GO:0016829 GO:0047602
90.060.3386.340.070.615ez3B GO:0003995 GO:0008152 GO:0016491 GO:0016627 GO:0050660 GO:0055114
100.060.3156.150.060.574w8iA GO:0003824 GO:0008117 GO:0016829 GO:0016831 GO:0019752 GO:0030170
110.060.3366.370.040.621kblA GO:0000166 GO:0003824 GO:0005524 GO:0006090 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872 GO:0050242
120.060.3214.500.040.462ft9A GO:0005215 GO:0005504 GO:0005737 GO:0006810 GO:0008289
130.060.3106.300.070.563hnaA GO:0000122 GO:0002039 GO:0005634 GO:0005654 GO:0005694 GO:0006306 GO:0008168 GO:0008270 GO:0009790 GO:0016279 GO:0016568 GO:0016571 GO:0016740 GO:0018024 GO:0018026 GO:0018027 GO:0032259 GO:0034968 GO:0045892 GO:0046872 GO:0046974 GO:0046976 GO:0051567 GO:0060992 GO:0070734 GO:0070742 GO:1901796
140.060.2975.800.040.505a9q5 GO:0000059 GO:0000776 GO:0000973 GO:0003723 GO:0005215 GO:0005487 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005829 GO:0006260 GO:0006405 GO:0006406 GO:0006409 GO:0006810 GO:0006913 GO:0006999 GO:0007062 GO:0007077 GO:0008139 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0031080 GO:0031965 GO:0034398 GO:0034399 GO:0042277 GO:0042405 GO:0044614 GO:0044615 GO:0051028 GO:0051292 GO:0075733 GO:1900034
150.060.2626.720.010.503gygA
160.060.2504.490.080.351s66L GO:0000155 GO:0000160 GO:0000287 GO:0005622 GO:0006351 GO:0006355 GO:0016787 GO:0019826 GO:0020037 GO:0023014 GO:0046872 GO:0050896 GO:0070482 GO:0071111
170.060.2716.220.040.485ex1C GO:0000413 GO:0003755 GO:0006457 GO:0016853
180.060.2394.890.070.362gt4A GO:0000287 GO:0008727 GO:0009103 GO:0016787 GO:0030145 GO:0046872 GO:0047917


Consensus prediction of GO terms
 
Molecular Function GO:0022892
GO-Score 0.48
Biological Processes GO:0071702 GO:0045184 GO:0044872 GO:0044765
GO-Score 0.48 0.48 0.37 0.37
Cellular Component GO:0044464
GO-Score 0.30

(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.