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I-TASSER results for job id Rv3338

[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
10.21 31 3ia2D J6Z Rep, Mult 28,29,52,132,158,186
20.10 18 1xqxA PCS Rep, Mult 28,29,121,125,128,132,157,186
30.05 9 1g42A CP2 Rep, Mult 28,61,69,87,91,95,157,158,186
40.05 8 4uheA MLT Rep, Mult 28,29,32,63,132,186
50.02 4 1g4hA 1BO Rep, Mult 28,61,62,65,69,95,157,186
60.02 4 2vaxK CSC Rep, Mult 28,86,87,186,187,189,190
70.02 4 2wj6C ZZ8 Rep, Mult 27,28,29,95,121,125,186
80.02 3 2d0dA CL Rep, Mult 28,29
90.02 4 3hssB MLA Rep, Mult 85,113,117,187,190
100.02 3 1y37A MG Rep, Mult 1,2,3,6,128,131,136
110.01 1 1iunB ACT Rep, Mult 179,195,198
120.01 2 2og1A GOL Rep, Mult 106,107
130.01 1 2wm2A CL Rep, Mult 69,73,76,125
140.01 2 1xrpA PRO Rep, Mult 28,29,119,121,124,125,128
150.01 1 2xuaH SHF Rep, Mult 66,82,85,86,116,125,158
160.01 1 1uk8A LEA Rep, Mult 165,168,169,178
170.01 1 1cqwA IOD Rep, Mult 95,99,186
180.01 2 1iup0 III Rep, Mult 147,154,169,173,174,175,176,177,178,179,180,181,182,183,195,198,199,202,206
190.01 1 1g4hA 1BO Rep, Mult 177,203,206
200.01 1 3v1nA HPK Rep, Mult 90,95,107,111,187,190

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
10.4331mt3A0.6953.620.1300.8653.4.11.528,156,186
20.4051iunB0.7582.730.1800.8923.7.1.9156,186
30.3181zoiA0.7712.650.1490.9113.1.1.-28,50,156,186
40.3081a88A0.7722.650.1280.9111.11.1.1028,156,186
50.2661qj4A0.6523.560.1150.8274.1.2.3728,156,186
60.2612vf2A0.7612.880.1610.9023.7.1.829
70.2521dwoA0.6513.550.1260.8274.1.2.3728,156,186
80.2503e3aB0.8022.350.1730.9211.11.1.-NA
90.1732pu5A0.7482.930.1780.8923.7.1.8NA
100.1623hjuA0.6863.750.1320.8603.1.1.2328
110.1002og1A0.7492.940.1780.8923.7.1.823
120.0921j1iA0.7152.650.1830.8413.7.1.828,159
130.0841ehyA0.7173.320.1340.8973.3.2.10186
140.0753bf7A0.6663.230.1460.8323.1.-.-28,186
150.0672r11D0.6803.270.1830.8413.1.1.129,52,187,193
160.0602cjpA0.7413.640.1530.9493.3.2.3156,186
170.0602zjfA0.7583.690.1450.9633.3.2.3184,192,199
180.0601u2eA0.7353.080.1410.8923.7.1.-28,156,186
190.0601a8sA0.7702.770.1430.9161.11.1.1028,156,186
200.0602qvbB0.7093.560.1170.9113.8.1.5186
210.0601va4A0.7682.590.1300.9023.1.1.236
220.0603nwoA0.6803.610.1720.8413.4.11.528
230.0601hlgB0.6853.930.1450.8973.1.1.3127
240.0603a2lA0.7243.300.1280.9113.8.1.5NA
250.0601k8qA0.6763.820.1360.8833.1.1.328
260.0602v9zA0.7083.240.1150.8973.8.1.5NA
270.0602ocgA0.6792.610.1410.7943.1.-.-28,30,34,52,156,159,178,186
280.0601mj5A0.7093.440.1070.8973.8.1.5NA
290.0601m33A0.7192.980.1610.8653.1.1.129,160
300.0601c4xA0.7442.950.1960.9063.7.1.828
310.0602pl5A0.7542.910.1510.9062.3.1.3128,156,186
320.0601a8qA0.7662.680.1490.9061.11.1.1028,156,186
330.0601a7uA0.7732.630.1330.9111.11.1.1028,156,186
340.0601y37A0.7313.520.1260.9303.8.1.348,148

(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
00.340.8022.350.170.923e3aB GO:0003824 GO:0004601 GO:0009062 GO:0016298 GO:0016491 GO:0055114 GO:0098869
10.320.7652.700.120.911hkhA GO:0003824 GO:0004601 GO:0098869
20.290.7442.950.200.911c4xA GO:0016787 GO:0018774
30.280.6803.610.170.843nwoA GO:0006508 GO:0008233 GO:0016787
40.270.7702.770.140.921a8sA GO:0003824 GO:0004601 GO:0016491 GO:0016691 GO:0055114 GO:0098869
50.270.7612.630.160.894opmA GO:0004806 GO:0016787
60.270.7582.730.180.891iunB GO:0003824 GO:0016787
70.240.7682.670.130.913heaA GO:0003824 GO:0004064 GO:0004601 GO:0016491 GO:0016787 GO:0055114 GO:0098869
80.230.7353.080.140.891u2eA GO:0003824 GO:0005737 GO:0016787 GO:0018771 GO:0019380 GO:0019439 GO:0019622 GO:0042803 GO:0052823
90.210.7852.380.180.892xuaH GO:0016787 GO:0042952 GO:0047570
100.200.6953.620.130.861mt3A GO:0004177 GO:0006508 GO:0008233 GO:0016787
110.200.8182.430.120.955e4yA GO:0004414 GO:0005737 GO:0008652 GO:0009086 GO:0016740 GO:0016746
120.190.7363.480.150.924rncA GO:0016787 GO:0052689
130.170.7152.650.180.841j1iA GO:0016787
140.170.7892.720.130.933v48A GO:0006212 GO:0016787 GO:0016811 GO:0019740
150.160.7862.750.180.934i3fA GO:0016787
160.160.7812.780.130.934qesA GO:0003723 GO:0003824 GO:0004601 GO:0005198 GO:0005576 GO:0005654 GO:0005829 GO:0005886 GO:0016020 GO:0016032 GO:0016491 GO:0017000 GO:0019012 GO:0019061 GO:0019062 GO:0019064 GO:0019065 GO:0019068 GO:0019070 GO:0019072 GO:0019076 GO:0019083 GO:0030666 GO:0030683 GO:0031904 GO:0039573 GO:0039660 GO:0042025 GO:0046761 GO:0055036 GO:0055114 GO:0075733 GO:0098869
170.160.7902.750.100.942b61A GO:0004414 GO:0005737 GO:0008652 GO:0009086 GO:0009092 GO:0016740 GO:0016746
180.160.7802.790.110.933i1iA GO:0004414 GO:0005737 GO:0008652 GO:0009086 GO:0016740 GO:0016746 GO:0016787
190.160.7732.560.120.913fobA GO:0003824 GO:0004601 GO:0009636 GO:0016491 GO:0016691 GO:0016787 GO:0019806 GO:0055114 GO:0098869
200.150.7612.880.160.902vf2A GO:0005618 GO:0005886 GO:0006629 GO:0006694 GO:0016042 GO:0016787 GO:0018774 GO:0019439 GO:0034820 GO:0044117 GO:0102296
210.150.7492.940.180.892og1A GO:0003824 GO:0016787 GO:0016823 GO:0018771 GO:0018774 GO:0019439
220.150.7612.590.170.891womA GO:0016787
230.150.7782.500.180.893om8B GO:0016787 GO:0042952 GO:0047570
240.140.7712.650.150.911zoiA
250.140.7433.330.170.934f0jA GO:0003824 GO:0016787
260.130.7253.790.110.945aljA GO:0000287 GO:0003824 GO:0004301 GO:0005102 GO:0005737 GO:0005777 GO:0005829 GO:0006629 GO:0006805 GO:0006874 GO:0006954 GO:0008152 GO:0008217 GO:0009636 GO:0010628 GO:0015643 GO:0016311 GO:0016787 GO:0016791 GO:0017144 GO:0019373 GO:0019439 GO:0033885 GO:0042577 GO:0042632 GO:0042803 GO:0045909 GO:0046272 GO:0046839 GO:0046872 GO:0070062 GO:0072593 GO:0090181
270.100.7622.830.160.912xmzA GO:0009234 GO:0016787 GO:0016829 GO:0070205
280.080.7202.530.200.844ns4A GO:0016787 GO:0016788
290.080.7303.160.160.884lxhA GO:0016787
300.070.6933.810.180.891q0rA GO:0016787 GO:0017000 GO:0052689
310.070.6792.610.140.792ocgA GO:0005739 GO:0005741 GO:0006520 GO:0006805 GO:0009636 GO:0016787 GO:0047658 GO:0070062


Consensus prediction of GO terms
 
Molecular Function GO:0004601 GO:0016823 GO:0016298
GO-Score 0.67 0.58 0.34
Biological Processes GO:0098869 GO:0019538 GO:0055114 GO:0009062
GO-Score 0.67 0.56 0.52 0.34
Cellular Component
GO-Score

(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.