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I-TASSER results for job id Rv3277

[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 1gzlA III Rep, Mult 73,74,77,80,81,84
20.04 2 3mylX POP Rep, Mult 82,83,84,87,88,89,121
30.04 2 1y66A DIO Rep, Mult 150,153,154
40.04 2 4zzbC XE Rep, Mult 86,117,120
50.04 2 1cviC UUU Rep, Mult 121,123
60.04 2 3ffzA NA Rep, Mult 93,94,110,111,113,114
70.02 1 2bq8X ZN Rep, Mult 177,181
80.02 1 2xctS CPF Rep, Mult 131,132
90.02 1 2yktA III Rep, Mult 71,74,75,77,78,135,136,137,139,143
100.02 1 1jb0M CLA Rep, Mult 107,111
110.02 1 1kgpC MN Rep, Mult 135,139
120.02 1 1lghA BCL Rep, Mult 107,110,111,114,115,128
130.02 1 1zww0 III Rep, Mult 2,3,6,13,167,168,170,171,174,175,177,178,181,182,185,186,188,189,192,193,195,196,199,202,203
140.02 1 2q6qA CO Rep, Mult 69,73
150.02 1 1qiyL IPH Rep, Mult 192,195
160.02 1 4amiA 2CV Rep, Mult 75,79
170.02 1 1zx1A CB1 Rep, Mult 17,77
180.02 1 3qmkB SO4 Rep, Mult 68,140,144
190.02 1 4n78F III Rep, Mult 197,201,205

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
10.0601clqA0.3375.680.0290.5402.7.7.7202
20.0603btaA0.3994.370.0360.5403.4.24.69NA
30.0603djlA0.3455.400.0730.5071.3.99.-NA
40.0603g61A0.4144.800.0310.5593.6.3.4475
50.0602pmzQ0.2596.340.0580.4492.7.7.693
60.0602pffA0.3545.180.0380.5262.3.1.41,2.3.1.86NA
70.0601is2A0.3575.180.0440.5331.3.3.685
80.0601serB0.2856.600.0560.5186.1.1.11NA
90.0601h7aA0.3575.580.0750.5551.17.4.2NA
100.0601e6yE0.3325.330.0560.5112.8.4.1NA
110.0603h0gA0.3525.820.0600.5592.7.7.6191
120.0601mhsA0.4275.840.0500.6993.6.3.6NA
130.0601z0hB0.2236.400.0370.3933.4.24.69NA
140.0602du3A0.3476.200.0490.5996.1.1.27NA
150.0601zvuA0.3575.720.0310.5555.99.1.-NA
160.0603errA0.3376.630.0510.6076.1.1.11NA
170.0602ohyB0.3105.740.0500.4785.4.3.6NA
180.0602np0A0.4084.400.0460.5483.4.24.69NA
190.0601mo7A0.1725.810.0570.2873.6.3.982

(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
00.070.4544.360.040.594gnkE GO:0003073 GO:0004435 GO:0004629 GO:0004871 GO:0005509 GO:0005516 GO:0005654 GO:0005829 GO:0005913 GO:0006629 GO:0006892 GO:0007165 GO:0007186 GO:0007223 GO:0007268 GO:0008081 GO:0016020 GO:0016042 GO:0016787 GO:0035556 GO:0042383 GO:0043234 GO:0043647 GO:0098609 GO:0098641
10.070.5154.220.060.671jadA GO:0004435 GO:0004629 GO:0004871 GO:0005509 GO:0005829 GO:0006629 GO:0007165 GO:0008081 GO:0016042 GO:0016787 GO:0035556
20.060.4604.730.030.654dylA GO:0000166 GO:0001578 GO:0004672 GO:0004713 GO:0004715 GO:0005524 GO:0005737 GO:0005794 GO:0005829 GO:0005856 GO:0005886 GO:0005925 GO:0006468 GO:0006935 GO:0007173 GO:0007275 GO:0008017 GO:0008283 GO:0008289 GO:0008360 GO:0010976 GO:0015630 GO:0016020 GO:0016023 GO:0016301 GO:0016310 GO:0016740 GO:0018108 GO:0030054 GO:0030155 GO:0031116 GO:0031234 GO:0031410 GO:0034987 GO:0035091 GO:0038083 GO:0042127 GO:0043304 GO:0045087 GO:0045595 GO:0045639 GO:0046777 GO:0051297 GO:0060627 GO:2000145 GO:2000251
30.060.2416.850.020.451m1cA GO:0019012 GO:0019028
40.060.2785.270.020.413cfoA GO:0000166 GO:0003676 GO:0003677 GO:0003887 GO:0004518 GO:0004527 GO:0006260 GO:0008408 GO:0016740 GO:0016779 GO:0016787 GO:0039693 GO:0071897 GO:0090305
50.060.1916.460.020.333wsyA GO:0000042 GO:0001540 GO:0004888 GO:0005576 GO:0005615 GO:0005641 GO:0005768 GO:0005769 GO:0005783 GO:0005794 GO:0005802 GO:0005887 GO:0006605 GO:0006622 GO:0006629 GO:0006810 GO:0006869 GO:0006892 GO:0006897 GO:0006898 GO:0007165 GO:0008202 GO:0008203 GO:0014910 GO:0016020 GO:0016021 GO:0030169 GO:0030306 GO:0031985 GO:0032091 GO:0032460 GO:0034362 GO:0043407 GO:0045053 GO:0045732 GO:0050768 GO:0051604 GO:0055037 GO:0070062 GO:0070863 GO:1901215 GO:1902430 GO:1902771 GO:1902948 GO:1902953 GO:1902955 GO:1902960 GO:1902963 GO:1902966 GO:1902997 GO:2001137
60.060.2695.370.040.413vz2B GO:0000166 GO:0008152 GO:0016491 GO:0016620 GO:0055114
70.060.2305.270.040.354mjtA GO:0046872
80.060.2023.610.030.254ug1B GO:0005737 GO:0007049 GO:0008360 GO:0051301
90.060.2426.680.060.435d0uA GO:0000166 GO:0003676 GO:0004386 GO:0005524 GO:0008026 GO:0016787
100.060.1876.550.050.334f8xA GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031176 GO:0045493
110.060.2486.330.070.442y51A GO:0000166 GO:0008152 GO:0016491 GO:0016620 GO:0055114
120.060.2065.320.040.332wm9A GO:0005085 GO:0005829 GO:0005913 GO:0007264 GO:0007596 GO:0012505 GO:0016020 GO:0043547 GO:0098609 GO:0098641
130.060.1896.870.040.344k6nA GO:0003824 GO:0004084 GO:0005737 GO:0006532 GO:0008152 GO:0008696 GO:0009098 GO:0009099 GO:0016829 GO:0030170 GO:0046654 GO:0046656
140.060.1945.060.080.274xydB GO:0009055 GO:0016020 GO:0016021 GO:0016491 GO:0016966 GO:0020037 GO:0055114
150.060.1916.080.060.332qv7A GO:0000166 GO:0003951 GO:0004143 GO:0005524 GO:0006629 GO:0008152 GO:0008654 GO:0016301 GO:0016310 GO:0016740 GO:0046872
160.060.1905.480.020.292i79A GO:0008080 GO:0016740
170.060.2266.000.070.383gb8A GO:0000055 GO:0000056 GO:0000122 GO:0000776 GO:0003723 GO:0005215 GO:0005487 GO:0005634 GO:0005635 GO:0005642 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006611 GO:0006810 GO:0006886 GO:0007062 GO:0008536 GO:0008565 GO:0010824 GO:0015030 GO:0015031 GO:0016020 GO:0016032 GO:0019904 GO:0030529 GO:0031965 GO:0034504 GO:0042176 GO:0042493 GO:0043231 GO:0043488 GO:0046825 GO:0051028 GO:0075733
180.060.2145.930.010.353gjxA GO:0000055 GO:0000056 GO:0000122 GO:0000776 GO:0003723 GO:0005487 GO:0005634 GO:0005642 GO:0005654 GO:0005730 GO:0005737 GO:0006611 GO:0006810 GO:0006886 GO:0008536 GO:0008565 GO:0010824 GO:0015030 GO:0015031 GO:0016020 GO:0019904 GO:0030529 GO:0031965 GO:0034504 GO:0042176 GO:0042493 GO:0043231 GO:0046825 GO:0051028


Consensus prediction of GO terms
 
Molecular Function GO:0005509 GO:0004435 GO:0004871 GO:0098641 GO:0005516 GO:0004715 GO:0035091 GO:0008017 GO:0034987 GO:0005524 GO:0008408 GO:0003677 GO:0003887
GO-Score 0.13 0.13 0.13 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.06 0.06 0.06
Biological Processes GO:0035556 GO:0016042 GO:0003073 GO:0006892 GO:0098609 GO:0007186 GO:0007223 GO:0043647 GO:0007268 GO:0010976 GO:0045087 GO:2000251 GO:0043304 GO:0006935 GO:0045639 GO:0051297 GO:0030155 GO:0007173 GO:0031116 GO:0001578 GO:0008360 GO:0042127 GO:0038083 GO:2000145 GO:0039693 GO:0071897 GO:0090305
GO-Score 0.13 0.13 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.06 0.06 0.06
Cellular Component GO:0044444
GO-Score 0.37

(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.