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I-TASSER results for job id Rv1488

[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
10.08 4 4b7bA CO Rep, Mult 181,185
20.06 3 2xulB MG Rep, Mult 77,127
30.04 2 2ypaB NUC Rep, Mult 185,188
40.04 2 1gdtA NUC Rep, Mult 189,192,193,200
50.04 2 2d4cA CA Rep, Mult 177,181
60.04 2 3b8iB MG Rep, Mult 83,90
70.02 1 3d5d2 MG Rep, Mult 132,189
80.02 1 1kqfA SF4 Rep, Mult 122,125,126,127,135,142,379
90.02 1 3ddrA HEM Rep, Mult 100,102,156,157
100.02 1 1w0oA CA Rep, Mult 74,90,91
110.02 1 1oe4A 3DR Rep, Mult 183,186
120.02 1 3tahA MG Rep, Mult 142,150
130.02 1 2fpwB CA Rep, Mult 83,95
140.02 1 3pfdA IOD Rep, Mult 179,182,183
150.02 1 2qx6A ML1 Rep, Mult 156,219

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
10.0601w27A0.3676.800.0450.6174.3.1.24NA
20.0603dlaD0.3207.030.0470.5386.3.5.1NA
30.0602p0mA0.3277.000.0490.5561.13.11.33NA
40.0602iukB0.3367.290.0480.5931.13.11.12124,126
50.0602ckjA0.3107.150.0550.5411.17.1.4,1.17.3.2NA
60.0601kblA0.3796.610.0470.6172.7.9.1NA
70.0602pdaA0.3267.390.0450.5931.2.7.173,141
80.0603fwmA0.3446.530.0590.5512.4.1.129,NA
90.0601kitA0.3527.040.0740.6063.2.1.18NA
100.0602fhcA0.3166.590.0610.5143.2.1.41120
110.0603fg3A0.2707.760.0570.5094.2.1.92,1.13.11.40NA
120.0602fhbA0.3086.690.0680.5043.2.1.41NA
130.0603l9oA0.3176.840.0380.5333.6.4.1333,147
140.0603b9jJ0.1946.080.0340.3021.17.1.4,1.17.3.2125
150.0601w36C0.3197.250.0390.5513.1.11.5135
160.0601qbaA0.3266.870.0540.5543.2.1.52NA
170.0601b0pA0.3256.990.0260.5491.2.7.1NA
180.0601k32A0.3176.790.0330.5283.4.21.-NA
190.0601no3A0.3217.280.0170.5561.13.11.12NA

(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
00.300.2631.930.430.282rpbA GO:0016020 GO:0016021
10.250.4002.530.380.443bk6A GO:0016020 GO:0016021
20.240.2702.420.360.294fvfB GO:0002230 GO:0005615 GO:0005737 GO:0005739 GO:0005783 GO:0005856 GO:0005886 GO:0005887 GO:0016020 GO:0016023 GO:0031410 GO:0031982 GO:0034765 GO:0042470 GO:0042802 GO:0042803 GO:0044829 GO:0045121 GO:0048471 GO:0048524 GO:0051260 GO:0070062 GO:0070063 GO:0072562 GO:0090314 GO:0098779 GO:0098792 GO:1901585
30.060.3796.610.050.621kblA GO:0000166 GO:0003824 GO:0005524 GO:0006090 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872 GO:0050242
40.060.2216.470.070.342kx9A GO:0000287 GO:0003824 GO:0005737 GO:0005829 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0019197 GO:0046872
50.060.2947.320.040.521vbgA GO:0000166 GO:0003824 GO:0005524 GO:0005737 GO:0006090 GO:0009507 GO:0009536 GO:0015979 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872 GO:0050242
60.060.2797.470.070.503igyB GO:0003824 GO:0004619 GO:0005737 GO:0006007 GO:0008152 GO:0016853 GO:0030145 GO:0046872
70.060.2267.240.040.402e28A GO:0000166 GO:0000287 GO:0003824 GO:0004743 GO:0005524 GO:0006096 GO:0008152 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0030955 GO:0046872
80.060.2863.240.170.331winA GO:0001765 GO:0001931 GO:0002020 GO:0002080 GO:0005768 GO:0005886 GO:0005901 GO:0005913 GO:0005925 GO:0007155 GO:0010629 GO:0016020 GO:0016323 GO:0016600 GO:0030027 GO:0030139 GO:0030864 GO:0031410 GO:0031982 GO:0035255 GO:0044291 GO:0044860 GO:0045121 GO:0045661 GO:0046982 GO:0048471 GO:0050821 GO:0070062 GO:0090002 GO:1902992 GO:1903905
90.060.2737.200.040.472wqdA GO:0003824 GO:0005737 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
100.060.2586.810.050.425jcpA GO:0000166 GO:0001726 GO:0003924 GO:0005096 GO:0005525 GO:0005547 GO:0005737 GO:0005768 GO:0005789 GO:0005829 GO:0005856 GO:0005886 GO:0005925 GO:0005938 GO:0007010 GO:0007049 GO:0007165 GO:0007179 GO:0007264 GO:0007266 GO:0008360 GO:0016020 GO:0016032 GO:0016192 GO:0016477 GO:0017022 GO:0021762 GO:0030027 GO:0030036 GO:0030054 GO:0030168 GO:0030334 GO:0030336 GO:0030496 GO:0031234 GO:0031532 GO:0031982 GO:0032154 GO:0032467 GO:0032956 GO:0033688 GO:0035021 GO:0035024 GO:0035385 GO:0036089 GO:0038027 GO:0042346 GO:0042995 GO:0043123 GO:0043149 GO:0043296 GO:0043297 GO:0043325 GO:0043542 GO:0043547 GO:0043931 GO:0044319 GO:0045666 GO:0046872 GO:0048010 GO:0048013 GO:0048015 GO:0050771 GO:0050772 GO:0050919 GO:0051056 GO:0051301 GO:0051496 GO:0060071 GO:0060193 GO:0061383 GO:0070062 GO:0071902 GO:0071944 GO:0090051 GO:0090307 GO:0097498 GO:1902766 GO:1903673 GO:2000145
110.060.2856.430.060.452hroA GO:0003824 GO:0005737 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
120.060.2566.810.030.432olsA GO:0000166 GO:0003824 GO:0005524 GO:0006090 GO:0006094 GO:0008986 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
130.060.2267.520.040.411gk8A GO:0000287 GO:0004497 GO:0009507 GO:0009536 GO:0009853 GO:0015977 GO:0015979 GO:0016491 GO:0016829 GO:0016984 GO:0019253 GO:0046872 GO:0055114
140.060.2206.980.020.375c2kA GO:0000166 GO:0000281 GO:0000915 GO:0001669 GO:0003924 GO:0005096 GO:0005525 GO:0005547 GO:0005634 GO:0005654 GO:0005737 GO:0005768 GO:0005789 GO:0005819 GO:0005829 GO:0005856 GO:0005874 GO:0005886 GO:0005925 GO:0005938 GO:0006810 GO:0006811 GO:0006890 GO:0007018 GO:0007049 GO:0007165 GO:0007179 GO:0007264 GO:0007266 GO:0007275 GO:0007283 GO:0007405 GO:0008017 GO:0008272 GO:0008289 GO:0009790 GO:0016020 GO:0016032 GO:0016477 GO:0017022 GO:0019886 GO:0019901 GO:0021762 GO:0030027 GO:0030036 GO:0030054 GO:0030154 GO:0030168 GO:0030334 GO:0030496 GO:0031234 GO:0031410 GO:0031532 GO:0031982 GO:0032154 GO:0032467 GO:0032956 GO:0033688 GO:0035385 GO:0035556 GO:0036089 GO:0038027 GO:0042346 GO:0042995 GO:0043014 GO:0043015 GO:0043123 GO:0043149 GO:0043296 GO:0043297 GO:0043542 GO:0043547 GO:0043931 GO:0044319 GO:0045666 GO:0046872 GO:0048010 GO:0048013 GO:0048015 GO:0048487 GO:0050771 GO:0050772 GO:0050919 GO:0051056 GO:0051233 GO:0051256 GO:0051301 GO:0051496 GO:0051988 GO:0060071 GO:0060193 GO:0061383 GO:0070062 GO:0071902 GO:0071944 GO:0072686 GO:0090051 GO:0090307 GO:0097149 GO:0097498 GO:1902766 GO:1903673 GO:2000145
150.060.2256.960.040.384jicA GO:0000166 GO:0003824 GO:0010181 GO:0016491 GO:0055114
160.060.1834.710.030.245fmgE GO:0000502 GO:0004175 GO:0004298 GO:0005634 GO:0005737 GO:0005839 GO:0006508 GO:0006511 GO:0008233 GO:0016787 GO:0019773 GO:0051603
170.060.2167.120.050.372xz7A GO:0003824 GO:0005737 GO:0006810 GO:0008643 GO:0008965 GO:0009401 GO:0016301 GO:0016310 GO:0016740 GO:0016772 GO:0046872
180.060.1996.550.010.312yyeB GO:0000166 GO:0000287 GO:0004756 GO:0005524 GO:0016260 GO:0016301 GO:0016310 GO:0016740


Consensus prediction of GO terms
 
Molecular Function GO:0046983 GO:0042802 GO:0019899
GO-Score 0.48 0.48 0.48
Biological Processes GO:0051259 GO:0098780 GO:0050691 GO:2000649 GO:0000423 GO:0045070 GO:0051130 GO:0010469 GO:0090316 GO:0090313 GO:0044794 GO:0044827 GO:2001257
GO-Score 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48
Cellular Component GO:1903561 GO:0012505 GO:0098857 GO:0031226 GO:0048770 GO:0043232 GO:0016021
GO-Score 0.48 0.48 0.48 0.48 0.48 0.48 0.47

(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.