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I-TASSER results for job id Rv2216

[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
10.69 39 2bkaA NDP Rep, Mult 10,12,13,14,15,35,36,48,67,68,69,88,111,112,113,136,140,162,163,165
20.03 3 1y1pA AMP Rep, Mult 10,12,13,14,35,68,69,71,171
30.03 3 4aljE GLU Rep, Mult 4,62,106,154,156,211,212
40.02 2 1gy80 III Rep, Mult 81,82,83,86,87,91,94,95,97,98,101,146,148,150

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
10.2933m2pA0.8022.920.1510.9205.1.3.7117
20.2811kc0A0.8042.730.1400.9241.1.1.133162,165
30.2702x6tG0.8132.840.1240.9375.1.3.2010,13,15,111
40.2361he4A0.5192.900.1460.5951.3.1.24,1.5.1.3010,21,67
50.2082zcvA0.7272.980.1540.8611.6.5.2NA
60.2041r66A0.8042.990.1720.9444.2.1.46NA
70.1892z1mA0.8113.190.1380.9644.2.1.47NA
80.1791t2aA0.8143.170.1380.9644.2.1.47NA
90.1762ggsA0.7852.690.1410.8971.1.1.133NA
100.1721db3A0.7853.250.1600.9344.2.1.47NA
110.1711eq2D0.8122.880.1240.9375.1.3.20112
120.1553enkA0.8193.020.1600.9575.1.3.2NA
130.1501i3kA0.8242.810.1710.9505.1.3.2NA
140.1501orrA0.8132.930.1260.9475.1.3.10112
150.1481bsvA0.7893.050.1360.9271.1.1.271112
160.1442c20A0.7993.230.1430.9505.1.3.2165,173
170.1372c29F0.7743.300.1680.9141.1.1.219NA
180.1351udpB0.8132.990.1860.9475.1.3.2NA
190.0772fwmX0.5332.910.1020.6111.3.1.28112
200.0601a9yA0.8152.960.1860.9475.1.3.2113
210.0601rpnC0.8153.040.1360.9544.2.1.47NA
220.0601y1pA0.7793.350.1250.9241.1.1.210
230.0601kbzA0.8052.710.1400.9241.1.1.133NA
240.0601gy8C0.8243.000.1490.9575.1.3.2112
250.0602p5uA0.8202.800.1590.9405.1.3.2NA
260.0601keuA0.8142.990.1540.9504.2.1.46NA
270.0601eq2A0.7183.060.1500.8375.1.3.20NA
280.0602c59A0.8172.860.1610.9505.1.3.18112
290.0602yy7A0.8132.920.1220.9501.1.1.103112
300.0601sb8A0.8252.980.1530.9575.1.3.7112
310.0601kerB0.8132.950.1150.9544.2.1.46NA
320.0601kewA0.8162.970.1500.9504.2.1.4610,13,15,67,75
330.0601ujmA0.7663.460.1190.9171.1.1.293
340.0601rkxC0.7953.050.1330.9274.2.1.45NA
350.0601n7gB0.8172.920.1570.9504.2.1.47NA
360.0602blnA0.3994.750.0600.5352.1.1.266
370.0601i24A0.8203.020.1770.9573.13.1.1NA
380.0602hunA0.8102.860.1420.9374.2.1.46NA

(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
00.550.9470.880.340.964b4oA GO:0005634 GO:0016491 GO:0055114
10.420.8152.360.380.893oh8A GO:0003824 GO:0050662
20.320.8033.080.180.943vpsA GO:0000166 GO:0003824 GO:0050662
30.290.8202.800.160.942p5uA GO:0000166 GO:0003824 GO:0050662
40.290.8122.890.150.953wmxA GO:0000166 GO:0003824 GO:0016853 GO:0046872 GO:0050662
50.290.7853.280.150.953aw9A GO:0000166 GO:0003824 GO:0016491 GO:0050662 GO:0055114
60.280.8163.290.140.981z7eD GO:0003824 GO:0006629 GO:0008152 GO:0009058 GO:0009103 GO:0009245 GO:0016491 GO:0016616 GO:0016740 GO:0016742 GO:0033320 GO:0046493 GO:0046677 GO:0048040 GO:0050662 GO:0055114 GO:0070403 GO:0099618 GO:0099619
70.280.8142.990.150.951keuA GO:0008460 GO:0009103 GO:0009225 GO:0009243 GO:0016829 GO:0019305 GO:0045226 GO:0070404
80.280.8132.840.120.942x6tG GO:0003824 GO:0005829 GO:0005975 GO:0008712 GO:0009103 GO:0009244 GO:0016020 GO:0016853 GO:0050661 GO:0050662 GO:0070401 GO:0097171
90.280.8252.980.150.961sb8A GO:0000166 GO:0003824 GO:0005975 GO:0016857 GO:0050662
100.270.8172.920.160.951n7gB GO:0000166 GO:0005525 GO:0005829 GO:0008446 GO:0009826 GO:0016829 GO:0019673 GO:0042351
110.270.8242.790.130.944zrnA GO:0003824 GO:0003978 GO:0005975 GO:0016853 GO:0016857 GO:0050662
120.270.8242.810.170.951i3kA GO:0003974 GO:0003978 GO:0005829 GO:0005975 GO:0006012 GO:0016853 GO:0016857 GO:0019388 GO:0042803 GO:0070062
130.270.8243.000.150.961gy8C GO:0000166 GO:0003824 GO:0003978 GO:0006012 GO:0016853 GO:0050662
140.270.8043.020.160.931bxkB GO:0008460 GO:0009103 GO:0009225 GO:0009246 GO:0016829 GO:0045226
150.260.8132.950.120.951kerB GO:0000166 GO:0008460 GO:0009225 GO:0016829
160.250.8193.020.160.963enkA GO:0000166 GO:0003978 GO:0006012 GO:0016853
170.250.8012.950.190.932b69A GO:0005739 GO:0005794 GO:0016020 GO:0016021 GO:0016829 GO:0016831 GO:0032580 GO:0033320 GO:0042803 GO:0048040 GO:0051262 GO:0070062 GO:0070403
180.250.7082.980.210.824lk3B GO:0005739 GO:0005794 GO:0016020 GO:0016021 GO:0016829 GO:0016831 GO:0032580 GO:0033320 GO:0042803 GO:0048040 GO:0051262 GO:0070062 GO:0070403
190.250.8023.350.130.953wj7A GO:0003824 GO:0050662
200.250.6363.130.150.753ay3A GO:0003824 GO:0050662
210.240.7033.550.140.873i5mA GO:0000166
220.240.5033.320.140.603dhnA
230.240.8042.990.170.941r66A GO:0000166 GO:0008460 GO:0009225 GO:0016491 GO:0016829 GO:0055114
240.230.8152.960.190.951a9yA GO:0003978 GO:0005737 GO:0005829 GO:0005975 GO:0006012 GO:0009242 GO:0016853 GO:0016857 GO:0033499 GO:0042802 GO:0070403
250.220.5803.380.130.691uznA GO:0004316 GO:0005886 GO:0006629 GO:0006631 GO:0006633 GO:0016491 GO:0018454 GO:0046459 GO:0055114 GO:0071768 GO:0102132
260.190.8212.970.180.954lisA GO:0000166 GO:0003978 GO:0005622 GO:0005737 GO:0006012 GO:0016853
270.180.5673.580.170.694jp2A GO:0000166
280.170.8033.270.150.954twrA GO:0000166 GO:0003824 GO:0003978 GO:0006012 GO:0016853 GO:0046872 GO:0050662
290.170.8132.930.130.951orrA GO:0009103 GO:0016853 GO:0047732
300.170.5292.990.140.611uzmB GO:0004316 GO:0005886 GO:0006629 GO:0006631 GO:0006633 GO:0016491 GO:0018454 GO:0046459 GO:0055114 GO:0071768 GO:0102132
310.160.5252.650.160.593h2sA GO:0000166
320.160.4552.390.240.504m55E GO:0005739 GO:0005794 GO:0016020 GO:0016021 GO:0016829 GO:0016831 GO:0032580 GO:0033320 GO:0042803 GO:0048040 GO:0051262 GO:0070062 GO:0070403
330.140.7043.580.130.853hfsB GO:0003824 GO:0050662


Consensus prediction of GO terms
 
Molecular Function GO:0050662 GO:0000166 GO:0043169 GO:0016491
GO-Score 0.80 0.66 0.58 0.56
Biological Processes GO:0055114
GO-Score 0.56
Cellular Component GO:0005634
GO-Score 0.56

(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.