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I-TASSER results for job id Rv2972c

[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
10.15 8 4ogcA MG Rep, Mult 143,182
20.04 2 2fonB FAD Rep, Mult 77,88,90,91,94,134,136
30.04 2 2xy9A UUU Rep, Mult 91,94,95,137
40.04 2 3dntA MG Rep, Mult 169,170
50.04 2 3bwhA XYP Rep, Mult 143,177
60.04 2 3bklA UUU Rep, Mult 94,97,98,169,171
70.04 2 2dtiA MN Rep, Mult 169,170,185
80.02 1 3ajpA MG Rep, Mult 193,202
90.02 1 2rh1A CLR Rep, Mult 209,231
100.02 1 3attA MG Rep, Mult 173,187
110.02 1 4z90A 4LE Rep, Mult 51,55
120.02 1 2cziA CA Rep, Mult 93,96,220
130.02 1 3dugA ZN Rep, Mult 123,185

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
10.0602vumA0.3935.740.0480.6502.7.7.699
20.0601y7910.4346.050.0510.7643.4.15.5NA
30.0601j38A0.4295.560.0240.7093.4.15.1139
40.0603hi7A0.3875.950.0680.6751.4.3.22NA
50.0601e3pA0.3955.590.0390.6542.7.7.8NA
60.0601f13A0.3895.560.0540.6332.3.2.13NA
70.0601xdpA0.3915.910.0420.6792.7.4.1129,204
80.0601l1lA0.3886.300.0610.6961.17.4.2NA
90.0601i1iP0.3906.140.0600.6833.4.24.16NA
100.0601xc6A0.3935.880.0450.6923.2.1.23123
110.0601g0dA0.3955.630.0480.6462.3.2.13NA
120.0602f6dA0.4095.570.0690.6713.2.1.3209,216,218
130.0601is2A0.4225.700.0540.7131.3.3.6NA
140.0601oqzB0.3876.140.0640.7003.5.1.93NA
150.0603h0pB0.2945.910.0270.5102.3.1.39NA
160.0603btaA0.4096.020.0540.7053.4.24.69NA
170.0603bkkA0.4336.000.0650.7513.4.15.1NA
180.0602fonB0.3546.000.0440.6161.3.3.6NA
190.0602vuaA0.3215.760.0250.5533.4.24.69NA

(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
00.060.3306.390.060.604n9nA GO:0000978 GO:0000981 GO:0001077 GO:0003677 GO:0003796 GO:0003824 GO:0005634 GO:0006351 GO:0006355 GO:0006366 GO:0008152 GO:0008270 GO:0009253 GO:0016020 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0035961 GO:0035969 GO:0042742 GO:0045944 GO:0046872 GO:0048471 GO:0071456 GO:1904741
10.060.5054.710.150.724ogeA GO:0003676 GO:0003677 GO:0003723 GO:0004518 GO:0004519 GO:0016787 GO:0046872 GO:0051607 GO:0090305
20.060.3255.290.080.525i0nA GO:0000166 GO:0000287 GO:0002561 GO:0003796 GO:0003824 GO:0004430 GO:0005524 GO:0005739 GO:0005765 GO:0005768 GO:0005794 GO:0005829 GO:0005886 GO:0005887 GO:0006661 GO:0008152 GO:0009253 GO:0016020 GO:0016023 GO:0016301 GO:0016310 GO:0016740 GO:0016787 GO:0016798 GO:0016998 GO:0019835 GO:0030054 GO:0030425 GO:0030672 GO:0031083 GO:0031224 GO:0031410 GO:0031901 GO:0032403 GO:0035651 GO:0035838 GO:0042734 GO:0042742 GO:0042995 GO:0043005 GO:0043025 GO:0043204 GO:0043231 GO:0043234 GO:0044231 GO:0045121 GO:0045202 GO:0046854 GO:0070382 GO:0098779
30.060.3165.080.050.484phuA GO:0003796 GO:0003824 GO:0004871 GO:0004930 GO:0005085 GO:0005886 GO:0005887 GO:0007165 GO:0007186 GO:0008152 GO:0008289 GO:0009253 GO:0016020 GO:0016021 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030073 GO:0030430 GO:0032024 GO:0042593 GO:0042742 GO:0043547 GO:0045125 GO:0051928 GO:0070542
40.060.3196.270.060.574exmC GO:0003796 GO:0003824 GO:0008152 GO:0009253 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0042742
50.060.2716.290.030.494qrzA GO:0005215 GO:0006810
60.060.3105.560.020.525bz6A GO:0003796 GO:0003824 GO:0005262 GO:0005739 GO:0005743 GO:0006810 GO:0006811 GO:0006816 GO:0006851 GO:0008152 GO:0009253 GO:0015292 GO:0016020 GO:0016021 GO:0016787 GO:0016798 GO:0016998 GO:0019722 GO:0019835 GO:0031305 GO:0032024 GO:0034704 GO:0035786 GO:0036444 GO:0042593 GO:0042742 GO:0042802 GO:0051560 GO:0051561 GO:0070588 GO:1990246
70.060.2726.510.050.514n6kA GO:0006810 GO:0030288
80.060.4255.010.100.624cmqB GO:0003677 GO:0003723 GO:0004518 GO:0004519 GO:0004520 GO:0004527 GO:0008408 GO:0016787 GO:0043571 GO:0046872 GO:0051607 GO:0090305
90.060.3076.210.060.542qb0B GO:0003796 GO:0003824 GO:0008152 GO:0009253 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0042742
100.060.4374.500.110.594zt0A GO:0003677 GO:0003723 GO:0004518 GO:0004519 GO:0004520 GO:0004527 GO:0008408 GO:0016787 GO:0043571 GO:0046872 GO:0051607 GO:0090305
110.060.2906.240.060.513efbD GO:0003677 GO:0030246
120.060.3136.170.040.574cmpA GO:0003677 GO:0003723 GO:0004518 GO:0004519 GO:0004520 GO:0004527 GO:0008408 GO:0016787 GO:0043571 GO:0046872 GO:0051607 GO:0090305
130.060.3415.530.060.554wtvA GO:0000166 GO:0003796 GO:0003824 GO:0004430 GO:0005524 GO:0005737 GO:0005829 GO:0006661 GO:0008152 GO:0009253 GO:0016020 GO:0016301 GO:0016310 GO:0016740 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0042742 GO:0046854
140.060.3206.180.060.564xesA GO:0001659 GO:0003085 GO:0003254 GO:0003796 GO:0003824 GO:0004871 GO:0004930 GO:0005737 GO:0005739 GO:0005783 GO:0005794 GO:0005886 GO:0005887 GO:0007165 GO:0007186 GO:0007218 GO:0007612 GO:0008152 GO:0008344 GO:0009253 GO:0009898 GO:0009986 GO:0014049 GO:0014054 GO:0016020 GO:0016021 GO:0016492 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030424 GO:0030425 GO:0030430 GO:0032280 GO:0033993 GO:0042742 GO:0042803 GO:0043025 GO:0043065 GO:0043066 GO:0043195 GO:0043197 GO:0043198 GO:0043204 GO:0043576 GO:0043679 GO:0044309 GO:0045121 GO:0045202 GO:0046982 GO:0047485 GO:0050965 GO:0051280 GO:0051281 GO:0051930 GO:0060732 GO:0070779 GO:0071545 GO:0090238 GO:0097151 GO:0098900 GO:1990123 GO:2001259
150.060.3075.880.030.524nguA GO:0006810 GO:0030288
160.060.3075.210.060.474e97B GO:0003796 GO:0003824 GO:0008152 GO:0009253 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0042742
170.060.3315.590.060.554yx7C GO:0003796 GO:0003824 GO:0008152 GO:0009253 GO:0009405 GO:0016787 GO:0016798 GO:0016998 GO:0019076 GO:0019835 GO:0030430 GO:0042742
180.060.2976.220.040.542ppqA GO:0000166 GO:0004413 GO:0005524 GO:0008652 GO:0009088 GO:0016301 GO:0016310 GO:0016740


Consensus prediction of GO terms
 
Molecular Function GO:0004553
GO-Score 0.46
Biological Processes GO:0000270 GO:0044248 GO:0006027 GO:0044036 GO:0098542 GO:0009617 GO:0019058
GO-Score 0.46 0.46 0.46 0.46 0.46 0.46 0.36
Cellular Component GO:0033646
GO-Score 0.36

(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.