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I-TASSER results for job id Rv2963

[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
10.06 3 5hwxA NA Rep, Mult 73,74,77,78,243,272
20.06 3 1jb0F CLA Rep, Mult 32,36
30.04 2 2fkwD BCL Rep, Mult 217,220
40.04 2 3bklA UUU Rep, Mult 78,83,84
50.02 1 1mz9A VDY Rep, Mult 22,25,36
60.02 1 2c6nB NDG Rep, Mult 39,42,43,46,242
70.02 1 1gz7A GOL Rep, Mult 128,266,269,270,273
80.02 1 5hxcA MYC Rep, Mult 141,144,302
90.02 1 5hwxA NA Rep, Mult 77,78,82,83,242,243
100.02 1 1g20B SF4 Rep, Mult 45,46
110.02 1 3my9A MG Rep, Mult 271,274
120.02 1 1dltA LIO Rep, Mult 251,252,313
130.02 1 2xy9A UUU Rep, Mult 46,49,50,77
140.02 1 3gjcA BOG Rep, Mult 258,261
150.02 1 1gz7A GOL Rep, Mult 101,104,231,232,233
160.02 1 4gbgA EAC Rep, Mult 328,329
170.02 1 4xk83 CLA Rep, Mult 58,59
180.02 1 2vt4B SOG Rep, Mult 316,319
190.02 1 1siwA SF4 Rep, Mult 46,74,75,76,79,80
200.02 1 3r2lA FE Rep, Mult 101,104,105,108,276

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
10.0601maaD0.3007.020.0530.4883.1.1.7NA
20.0601cleA0.3806.960.0440.6133.1.1.3NA
30.0601ofdA0.2887.540.0360.5151.4.7.1NA
40.0601pn0C0.3636.140.0390.5441.14.13.7309
50.0601fohC0.3616.090.0970.5421.14.13.7NA
60.0602fahA0.3546.540.0380.5624.1.1.32NA
70.0601lpsA0.3766.810.0370.5993.1.1.3NA
80.0602vdcF0.3477.380.0410.6081.4.1.13NA
90.0602ogsA0.3557.110.0510.5813.1.1.1272
100.0603bkkA0.4057.210.0400.6773.4.15.1105
110.0601k4yA0.3606.900.0340.5863.1.1.1NA
120.0602c6fA0.3987.250.0340.6703.4.15.1105
130.0601f6wA0.3796.860.0420.6083.1.1.13,3.1.1.343
140.0602vdcA0.3517.300.0540.6081.4.1.13NA
150.0601c7jA0.3596.840.0290.5793.1.1.-NA
160.0603eifA0.3626.930.0450.5943.4.21.110NA
170.0601b41A0.2987.320.0620.5153.1.1.7NA
180.0603dt7A0.3516.580.0480.5624.1.1.32NA
190.0601ea0A0.3307.170.0280.5491.4.1.13284

(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
00.340.8931.400.100.924kppA GO:0016020 GO:0016021 GO:0046872 GO:0055085
10.210.6193.410.120.734kjrA GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0008324 GO:0015297 GO:0015369 GO:0016020 GO:0016021 GO:0055085 GO:0070588
20.090.6683.890.100.814k1cA GO:0000324 GO:0000329 GO:0005773 GO:0005774 GO:0006810 GO:0006811 GO:0006812 GO:0006816 GO:0006828 GO:0006874 GO:0008324 GO:0015085 GO:0015369 GO:0015386 GO:0016020 GO:0016021 GO:0046872 GO:0055085 GO:0070588 GO:0071805 GO:0098655
30.070.4057.210.040.683bkkA GO:0001822 GO:0001974 GO:0002003 GO:0002005 GO:0002019 GO:0002446 GO:0002474 GO:0003081 GO:0003779 GO:0004175 GO:0004180 GO:0005576 GO:0005615 GO:0005737 GO:0005764 GO:0005768 GO:0005886 GO:0006508 GO:0007283 GO:0008144 GO:0008217 GO:0008233 GO:0008237 GO:0008238 GO:0008240 GO:0008241 GO:0008270 GO:0009897 GO:0014910 GO:0016020 GO:0016021 GO:0016787 GO:0019229 GO:0031404 GO:0031434 GO:0031711 GO:0032943 GO:0042312 GO:0042447 GO:0043171 GO:0046872 GO:0050435 GO:0050482 GO:0051019 GO:0060047 GO:0060177 GO:0060218 GO:0061098 GO:0070062 GO:0070573 GO:0071838 GO:1900086 GO:1902033 GO:1903597 GO:2000170
40.070.5703.640.120.685hwyA GO:0005262 GO:0005509 GO:0005886 GO:0005887 GO:0006874 GO:0008273 GO:0016020 GO:0016021 GO:0030955 GO:0031402 GO:0035725 GO:0055085 GO:0070588
50.060.4067.370.060.703egwA GO:0005886 GO:0008940 GO:0009055 GO:0009061 GO:0009325 GO:0016020 GO:0016491 GO:0030151 GO:0031224 GO:0031235 GO:0042126 GO:0042128 GO:0043546 GO:0044799 GO:0046872 GO:0051536 GO:0051539 GO:0055114
60.060.3987.270.030.675am8D GO:0001822 GO:0001974 GO:0002003 GO:0002005 GO:0002019 GO:0002446 GO:0002474 GO:0003081 GO:0003779 GO:0004175 GO:0004180 GO:0005576 GO:0005615 GO:0005737 GO:0005764 GO:0005768 GO:0005886 GO:0006508 GO:0007283 GO:0008144 GO:0008217 GO:0008233 GO:0008237 GO:0008238 GO:0008240 GO:0008241 GO:0008270 GO:0009897 GO:0014910 GO:0016020 GO:0016021 GO:0016787 GO:0019229 GO:0031404 GO:0031434 GO:0031711 GO:0032943 GO:0042312 GO:0042447 GO:0043171 GO:0046872 GO:0050435 GO:0050482 GO:0051019 GO:0060047 GO:0060177 GO:0060218 GO:0061098 GO:0070062 GO:0070573 GO:0071838 GO:1900086 GO:1902033 GO:1903597 GO:2000170
70.060.3477.100.060.593ml1A GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114
80.060.3507.140.060.602ivfA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
90.060.3417.340.040.591h0hA GO:0008863 GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114
100.060.2987.620.050.541fdiA GO:0005829 GO:0008863 GO:0009055 GO:0015942 GO:0015944 GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
110.060.4017.150.040.674aa1A GO:0004180 GO:0005576 GO:0005615 GO:0006508 GO:0007289 GO:0007291 GO:0007552 GO:0008233 GO:0008237 GO:0008241 GO:0008270 GO:0009609 GO:0016020 GO:0016787 GO:0046872
120.060.3127.130.050.532vpwA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
130.060.3457.150.030.582ajfA GO:0001618 GO:0001817 GO:0001948 GO:0002003 GO:0002005 GO:0003051 GO:0003081 GO:0004175 GO:0004180 GO:0004181 GO:0005576 GO:0005615 GO:0005737 GO:0005886 GO:0006508 GO:0008233 GO:0008237 GO:0008241 GO:0008270 GO:0009986 GO:0015827 GO:0016020 GO:0016021 GO:0016032 GO:0016787 GO:0019229 GO:0032800 GO:0042127 GO:0042312 GO:0045121 GO:0046718 GO:0046813 GO:0046872 GO:0050727 GO:0060452 GO:0070062 GO:1903598 GO:1903779 GO:2000379
140.060.3157.540.060.561eu1A GO:0009055 GO:0016491 GO:0030151 GO:0042597 GO:0046872 GO:0050626 GO:0055114
150.060.3297.540.040.585chcA GO:0016491 GO:0030151 GO:0046872 GO:0051536 GO:0051539 GO:0055114
160.060.3367.240.040.581kqfA GO:0008430 GO:0008863 GO:0009055 GO:0009061 GO:0009326 GO:0015944 GO:0016020 GO:0016491 GO:0030151 GO:0030288 GO:0036397 GO:0042597 GO:0043546 GO:0045333 GO:0046872 GO:0047111 GO:0051536 GO:0051539 GO:0055114
170.060.3177.440.040.564v4cA GO:0016491 GO:0018706 GO:0030151 GO:0046872 GO:0055114
180.060.3317.260.050.562v45A GO:0005506 GO:0006777 GO:0008940 GO:0009055 GO:0016491 GO:0030151 GO:0042128 GO:0042597 GO:0046872 GO:0051536 GO:0051539 GO:0055114


Consensus prediction of GO terms
 
Molecular Function GO:0051139 GO:0015368 GO:0046872
GO-Score 0.56 0.56 0.44
Biological Processes GO:0070588 GO:0072503 GO:0055074 GO:0006875
GO-Score 0.33 0.31 0.31 0.31
Cellular Component GO:0016021 GO:0031226
GO-Score 0.59 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.