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I-TASSER results for job id Rv0196

[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 3 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
10.12 20 3q0uA LL3 Rep, Mult 70,76,77,80,81,122,126,129,132,133,136,155,158,159,162,163,181
20.08 14 2uxhB QUE Rep, Mult 77,80,81,97,101,133,154,155,158,159,162
30.06 10 3frqA ERY Rep, Mult 13,17,63,66,80,103,125,126,156
40.05 7 1jt0D QNA Rep, Mult 3,4,34,35,36,37,41,42
50.05 9 1jusA RHQ Rep, Mult 56,60,63,66,87,88,93,96,99,125,162,163
60.03 4 1jt0C QNA Rep, Mult 24,25,26,37,40,47,48
70.02 3 3frqB ERY Rep, Mult 16,17,59,63,66,87,88,109,110,113,129,130,155,158,159
80.02 3 3btjB DEQ Rep, Mult 97,100,163,164
90.02 3 1zk80 III Rep, Mult 119,145,148,149,152,153,155,156,159,160,161,163,164,166,167,168,179,180,183,184,186
100.02 3 2gbyA BRN Rep, Mult 102,126,130,156,159
110.01 1 1rkwA PNT Rep, Mult 59,62,63,66,80,84,87,88,93,129,155,158,159
120.01 2 3lsjB COA Rep, Mult 76,140,182,185,186
130.01 2 3btjB DEQ Rep, Mult 101,104,163,164
140.01 1 2eh3A MG Rep, Mult 75,78
150.01 1 2i10B NPO Rep, Mult 122,123,152
160.01 1 1bjyA CTC Rep, Mult 181,185
170.01 1 3qbmA MG Rep, Mult 104,107
180.01 1 2i10A NPO Rep, Mult 167,168,170
190.01 2 3lspA QNA Rep, Mult 25,26,27,31,41
200.01 1 2np5C NDS Rep, Mult 106,107,115,119

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
10.0601wmaA0.4284.350.0410.6241.1.1.184NA
20.0601aroP0.3965.520.0460.6962.7.7.6NA
30.0601syyA0.4315.340.0630.7011.17.4.1NA
40.0601lj8A0.4364.790.0590.6961.1.1.6752
50.0601xnyA0.4314.520.0710.6396.4.1.3NA
60.0601on3E0.4344.600.0580.6492.1.3.138
70.0602zzgA0.4405.390.0710.7476.1.1.7NA
80.0602pulA0.4475.330.1090.7732.7.1.100NA
90.0601oqzB0.4295.360.0540.7273.5.1.9322
100.0602d0tB0.4715.190.0180.7941.13.11.5295
110.0602pffB0.4314.830.0550.6862.3.1.8620
120.0603c46B0.3756.060.0560.7012.7.7.6NA
130.0601i1iP0.4424.800.0380.6443.4.24.16NA
140.0603nztA0.4485.940.0750.8406.3.2.2NA
150.0602rd0A0.4004.590.0210.6032.7.1.153NA
160.0601n63B0.4285.920.0600.7891.2.99.2NA
170.0601uwkA0.4345.530.0480.7424.2.1.49127
180.0602o36A0.4394.720.0270.6293.4.24.15159
190.0602ztgA0.4335.320.0370.7326.1.1.725,47

(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
00.460.8092.650.310.953qbmA GO:0003677 GO:0003700 GO:0006351 GO:0006355
10.430.7832.430.220.922g7sA GO:0003677 GO:0006351 GO:0006355
20.420.9060.830.310.931sgmA GO:0003677 GO:0006351 GO:0006355
30.410.8122.470.200.943eupA GO:0003677 GO:0006351 GO:0006355
40.380.8182.180.170.923bruA GO:0003677 GO:0006351 GO:0006355
50.380.8212.250.160.924l62A GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355
60.360.7542.420.150.883knwA GO:0003677 GO:0006351 GO:0006355
70.350.7932.230.190.913on4A GO:0003677 GO:0006351 GO:0006355
80.350.8202.220.140.934yzeA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892
90.330.7213.170.110.911jt0A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0045892
100.320.6873.140.130.892zcnD GO:0003677 GO:0006351 GO:0006355
110.320.6833.220.130.894aciB GO:0000287 GO:0003677 GO:0006351 GO:0006355 GO:0046872
120.310.6823.390.140.905d18A GO:0003677 GO:0006351 GO:0006355
130.300.6613.860.130.923hggA GO:0003677 GO:0006351 GO:0006355
140.290.6753.690.130.902f07A GO:0003677 GO:0006351 GO:0006355
150.290.6553.470.090.893he0C GO:0003677 GO:0006351 GO:0006355
160.290.7432.990.180.924ichA GO:0003677 GO:0006351 GO:0006355
170.290.7133.060.110.903whcA GO:0003677 GO:0005737 GO:0006351 GO:0006355 GO:0006629 GO:0006631 GO:0016042
180.280.6403.540.110.852q24B GO:0003677 GO:0006351 GO:0006355
190.280.6363.780.080.873qkxA GO:0003677 GO:0006351 GO:0006355
200.280.6413.800.140.894pxiB GO:0003677 GO:0006351 GO:0006355
210.270.6383.670.100.893ppbA GO:0003677 GO:0006351 GO:0006355
220.270.6473.460.230.853bniA GO:0003677 GO:0006351 GO:0006355
230.250.6563.500.070.863vp5A GO:0003677 GO:0006351 GO:0006355 GO:0046872
240.250.6823.420.130.902hytA GO:0003677 GO:0006351 GO:0006355
250.250.6683.810.150.943vibC GO:0003677 GO:0006351 GO:0006355
260.240.6154.250.100.883vprA GO:0003677 GO:0006351 GO:0006355 GO:0042802
270.240.6763.790.110.923lwjA GO:0003677 GO:0006351 GO:0006355
280.230.5844.680.140.892of7A GO:0003677 GO:0006351 GO:0006355
290.230.5894.210.090.864w97A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0010468 GO:0019217
300.230.6653.530.130.893mnlA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0042803
310.230.6083.120.100.782qwtA GO:0003677 GO:0006351 GO:0006355
320.220.6153.930.140.873s5rA GO:0003677 GO:0006351 GO:0006355
330.220.6064.220.130.913cwrA GO:0003677 GO:0006351 GO:0006355
340.220.6973.120.110.903geuA GO:0003677 GO:0006351 GO:0006355
350.210.6733.240.200.872dg8B GO:0003677 GO:0006351 GO:0006355
360.210.5594.420.090.812np3B GO:0003677 GO:0006351 GO:0006355
370.210.6763.490.090.893f0cA GO:0003677 GO:0006351 GO:0006355
380.210.6483.690.110.912zb9A GO:0003677 GO:0006351 GO:0006355
390.200.5964.090.060.863ccyA GO:0003677 GO:0006351 GO:0006355
400.190.5494.400.100.812ibdA GO:0003677 GO:0006351 GO:0006355
410.190.6783.590.130.913angC GO:0003677 GO:0006351 GO:0006355
420.190.6923.700.130.953p9tA GO:0003677 GO:0006351 GO:0006355
430.190.7602.640.160.923g7rB GO:0003677 GO:0003700 GO:0006351 GO:0006355
440.190.5474.050.110.782iaiA GO:0003677 GO:0006351 GO:0006355
450.190.6183.690.070.863mvpA GO:0003677 GO:0006351 GO:0006355
460.190.6353.660.120.862y31A GO:0003677 GO:0006351 GO:0006355 GO:0045892
470.180.7093.270.140.913bhqA GO:0003677 GO:0006351 GO:0006355
480.180.5714.410.080.833b81A GO:0003677 GO:0006351 GO:0006355
490.170.6723.420.110.902id6A GO:0003677 GO:0006351 GO:0006355
500.170.5584.560.100.863dewA GO:0003677 GO:0006351 GO:0006355 GO:0016020 GO:0016021
510.170.6363.890.130.902genA GO:0003677 GO:0003700 GO:0006351 GO:0006355
520.160.6443.900.070.914jykA GO:0000976 GO:0003677 GO:0003700 GO:0005829 GO:0006351 GO:0006355 GO:0045892 GO:0045893
530.160.5934.010.160.854mxmA GO:0003677 GO:0006351 GO:0006355
540.150.6463.210.120.862eh3A GO:0003677 GO:0003700 GO:0006351 GO:0006355 GO:0046872
550.140.5674.660.110.903nrgA GO:0003677 GO:0003700 GO:0006351 GO:0006355
560.110.5774.420.080.854me9A GO:0003677 GO:0006351 GO:0006355
570.100.6823.220.160.892nx4A GO:0003677 GO:0006351 GO:0006355
580.080.6173.540.070.812raeA GO:0003677 GO:0006351 GO:0006355
590.080.6113.860.130.873aqtB GO:0003677 GO:0006351 GO:0006355
600.070.6503.990.140.913c07A GO:0003677 GO:0006351 GO:0006355
610.070.6113.970.080.853dcfA GO:0003677 GO:0006351 GO:0006355


Consensus prediction of GO terms
 
Molecular Function GO:0003677 GO:0003700
GO-Score 0.93 0.46
Biological Processes GO:0006355
GO-Score 0.93
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.