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I-TASSER results for job id Rv3811

[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 1 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
10.04 2 1lbaA ZN Rep, Mult 227,363,371
20.04 2 3nnoC RAM Rep, Mult 257,290,293
30.04 2 2cn3A GLC Rep, Mult 46,50,343,362
40.04 2 5fksA BGC Rep, Mult 191,292,293,312,385
50.04 2 2qoeA UUU Rep, Mult 226,236,238,239
60.02 1 4h5jB K Rep, Mult 56,57,115,116
70.02 1 5fksA XYS Rep, Mult 2
80.02 1 1tk3B NDG Rep, Mult 231,233,252,253,254
90.02 1 2cn3A CA Rep, Mult 296,298
100.02 1 3qv4B CTO Rep, Mult 228,229,230,251,262,304,370
110.02 1 2f2lX MLD Rep, Mult 228,229,230,251,257,258,262,276,287,288,290,291,293,363,367,369,370,371
120.02 1 3nw3C MU2 Rep, Mult 255,257,287,288,290,293,367
130.02 1 5fksA BGC Rep, Mult 46
140.02 1 3cxaA TRE Rep, Mult 228,229,230,262,363,368,369,371
150.02 1 2eaxC UUU Rep, Mult 228,229,251,262,368,369
160.02 1 2xz4A CU Rep, Mult 198,203
170.02 1 2cn3A BGC Rep, Mult 46,343
180.02 1 1sqj0 III Rep, Mult 231,253,257,258,261,320,321
190.02 1 5fksA XYS Rep, Mult 46,50,105,191
200.02 1 2gbcA NDG Rep, Mult 226,234,236,238,253

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
10.0601kb0A0.4376.000.0470.6051.1.99.-NA
20.0602gc7A0.3964.120.0830.4751.4.99.3226,231,303,321
30.0601vcuB0.3944.500.0650.4883.2.1.18239
40.0603g0bB0.4926.660.0370.7223.4.14.5NA
50.0601lrwA0.3975.800.0350.5321.1.99.8NA
60.0601eusA0.3894.560.0730.4823.2.1.18NA
70.0601euuA0.4106.850.0750.6233.2.1.18172
80.0601eurA0.3914.530.0760.4843.2.1.18261
90.0601yr2A0.5395.660.0690.7273.4.21.26NA
100.0602ebsB0.7773.860.0870.9133.2.1.150255
110.0601c9uB0.3974.680.0380.4951.1.5.2,1.1.99.17NA
120.0601eutA0.4116.900.0750.6273.2.1.18NA
130.0601w6sC0.4086.230.0560.5711.1.99.8NA
140.0601yifA0.4305.950.0530.5903.2.1.37210,230,234,251,253,257,261
150.0601orvA0.4916.620.0450.7223.4.14.5306
160.0601st8A0.3956.020.0390.5573.2.1.80NA
170.0602qr5A0.4645.720.0750.6273.4.19.1236
180.0601e5tA0.4935.960.0580.6853.4.21.26236,306
190.0602bklB0.4865.900.0640.6663.4.21.26276

(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
00.210.8443.080.100.955jwzA GO:0004553 GO:0005975 GO:0030246 GO:0030247
10.200.8692.890.110.964lgnA GO:0004553 GO:0005975 GO:0030246 GO:0030247 GO:0030248
20.190.8463.160.070.955fkqA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0030247 GO:0030248
30.180.8373.180.080.952cn3A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030245 GO:0033946 GO:0043263 GO:2000899
40.160.8003.280.080.902cn2A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030245 GO:0033946 GO:0043263 GO:2000899
50.150.7773.860.090.912ebsB GO:0000272 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030245 GO:0033945
60.060.4253.840.070.503b7fA GO:0016787
70.060.3874.700.060.495f9tA GO:0004308 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0052794 GO:0052795 GO:0052796
80.060.3555.390.050.474kc7A GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0031222 GO:0046558 GO:0046872
90.060.3416.910.030.524po7A GO:0001503 GO:0005634 GO:0005764 GO:0005765 GO:0005768 GO:0005769 GO:0005783 GO:0005789 GO:0005794 GO:0005829 GO:0005886 GO:0005905 GO:0006810 GO:0006895 GO:0006897 GO:0007186 GO:0007218 GO:0007275 GO:0008333 GO:0008625 GO:0009986 GO:0010008 GO:0010465 GO:0010468 GO:0014902 GO:0016020 GO:0016021 GO:0016023 GO:0016050 GO:0019899 GO:0030136 GO:0030140 GO:0030154 GO:0030379 GO:0030425 GO:0031965 GO:0032509 GO:0032580 GO:0032868 GO:0038180 GO:0043025 GO:0043231 GO:0045599 GO:0046323 GO:0048011 GO:0048227 GO:0048406 GO:0048471 GO:0051005 GO:1904037
100.060.2537.040.050.393gg8A GO:0000287 GO:0003824 GO:0004743 GO:0006096 GO:0016301 GO:0016310 GO:0016740 GO:0030955
110.060.2036.900.040.314m0xA GO:0003824 GO:0008152 GO:0016853 GO:0018849 GO:0018850 GO:0030145 GO:0046872
120.060.2257.130.030.353p3yA GO:0002175 GO:0005622 GO:0005886 GO:0005925 GO:0007155 GO:0007411 GO:0007422 GO:0016020 GO:0016021 GO:0019226 GO:0019904 GO:0030424 GO:0030913 GO:0033010 GO:0033268 GO:0033270 GO:0034113 GO:0042552 GO:0043194 GO:0043209 GO:0045162 GO:0050808 GO:0070062 GO:0071205 GO:0072661 GO:0086080 GO:0097454
130.060.1827.290.030.294atvA GO:0005886 GO:0006810 GO:0006811 GO:0006814 GO:0006885 GO:0015081 GO:0015297 GO:0015491 GO:0015992 GO:0016020 GO:0016021 GO:0035725 GO:0055085 GO:0098655
140.060.1947.200.070.313eoeD GO:0000287 GO:0003824 GO:0004743 GO:0006096 GO:0016301 GO:0016310 GO:0016740 GO:0030955
150.060.2477.290.030.404yt2B GO:0015948 GO:0016491 GO:0018537 GO:0047068 GO:0055114
160.060.2046.970.040.321dapA GO:0008652 GO:0009085 GO:0009089 GO:0016491 GO:0019877 GO:0047850 GO:0055114
170.060.1897.180.010.301z1bB GO:0003676 GO:0003677 GO:0006310 GO:0008907 GO:0015074 GO:0016740 GO:0016787 GO:0046718 GO:0075713
180.060.1526.190.020.221w2wA GO:0005634 GO:0005737 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0044237 GO:0044249 GO:0046523


Consensus prediction of GO terms
 
Molecular Function GO:0030248 GO:0033946
GO-Score 0.35 0.31
Biological Processes GO:0030245 GO:2000899
GO-Score 0.31 0.31
Cellular Component GO:0043263
GO-Score 0.31

(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.