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I-TASSER results for job id Rv2968c

[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
10.25 7 4nv5B U10 Rep, Mult 37,68,69,73,74,81,82,84,85,119,120,123,124,127,130,131,142,146,198
20.09 4 3gl6A ZN Rep, Mult 57,65
30.07 3 2b9dA ZN Rep, Mult 57,65,139,142
40.05 2 1e3dB FNE Rep, Mult 37,82,83,124,142,145
50.02 1 2o014 CLA Rep, Mult 81,84
60.02 1 1e3dB H2S Rep, Mult 93,113,116,117,152
70.02 1 2wpnB SBY Rep, Mult 121,124,150,153,154
80.02 1 1h2rL NFE Rep, Mult 31,88,119,120,121,149,152
90.02 1 1bcpL ATP Rep, Mult 33,37

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
10.0602vuxB0.4704.570.0300.6811.17.4.1NA
20.0601eulA0.4865.200.0780.7763.6.3.8NA
30.0601w07B0.4915.380.0630.8331.3.3.6NA
40.0601biqB0.5034.990.0330.7901.17.4.1123
50.0602pnrB0.4754.440.0470.6912.7.11.2NA
60.0601jqkF0.4844.960.0620.7521.2.99.2132,135
70.0602fonB0.4885.360.0630.8291.3.3.6NA
80.0602pfdB0.4984.780.0800.7522.1.2.5,4.3.1.490,101
90.0602zdxA0.4754.230.0600.6712.7.11.2NA
100.0602rccA0.4854.820.0340.7241.17.4.1NA
110.0602z8yD0.4864.800.0670.7431.2.7.4,1.2.99.2145
120.0602frvD0.5074.550.0350.7431.12.2.133,40
130.0603hf1B0.4694.890.0520.7331.17.4.1NA
140.0603b8cA0.4805.270.0850.7813.6.3.6NA
150.0601is2A0.4875.340.0340.8331.3.3.6NA
160.0603b8cB0.4805.280.0690.7763.6.3.685,95,98,100,114,117
170.0601rsrB0.5034.950.0330.7711.17.4.1NA
180.0601jqoA0.4974.420.0540.7194.1.1.31NA
190.0602pnrF0.4754.450.0470.6912.7.11.2NA

(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
00.280.6992.030.200.764nv2A GO:0016020 GO:0016021 GO:0016491 GO:0048038 GO:0055114
10.070.5094.770.050.774yonA GO:0005085 GO:0005089 GO:0005096 GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0006801 GO:0007186 GO:0016020 GO:0019899 GO:0030041 GO:0030217 GO:0030426 GO:0030593 GO:0030833 GO:0035023 GO:0035556 GO:0042119 GO:0043198 GO:0043231 GO:0043547 GO:0045785 GO:0048471 GO:0050773 GO:0072593 GO:1900026
20.070.5154.380.060.723mpxA GO:0001726 GO:0005085 GO:0005089 GO:0005737 GO:0005768 GO:0005769 GO:0005783 GO:0005794 GO:0005856 GO:0005886 GO:0007010 GO:0008360 GO:0016020 GO:0030027 GO:0030036 GO:0031267 GO:0032587 GO:0035023 GO:0042995 GO:0043087 GO:0043547 GO:0046847 GO:0046872
30.070.5144.460.030.751ki1B GO:0005085 GO:0005089 GO:0005509 GO:0005829 GO:0005886 GO:0005905 GO:0006897 GO:0007264 GO:0012505 GO:0016020 GO:0019209 GO:0030027 GO:0030054 GO:0030139 GO:0032947 GO:0035023 GO:0035556 GO:0042327 GO:0042995 GO:0043005 GO:0043065 GO:0043524 GO:0043547 GO:0045202 GO:0046872 GO:0048013 GO:0048488 GO:0051056 GO:0051897 GO:0070064
40.070.5114.540.040.753qbvD GO:0005085 GO:0005089 GO:0005509 GO:0005829 GO:0005886 GO:0005905 GO:0006897 GO:0007264 GO:0012505 GO:0016020 GO:0019209 GO:0030027 GO:0030054 GO:0030139 GO:0032947 GO:0035023 GO:0035556 GO:0042327 GO:0042995 GO:0043005 GO:0043065 GO:0043524 GO:0043547 GO:0045202 GO:0046872 GO:0048013 GO:0048488 GO:0051056 GO:0051897 GO:0070064
50.070.5084.630.040.743jv3A GO:0005085 GO:0005089 GO:0005509 GO:0005829 GO:0005886 GO:0005905 GO:0006897 GO:0007264 GO:0012505 GO:0016020 GO:0019209 GO:0030027 GO:0030054 GO:0030139 GO:0032947 GO:0035023 GO:0035556 GO:0042327 GO:0042995 GO:0043005 GO:0043524 GO:0043547 GO:0045202 GO:0046872 GO:0048013 GO:0051897 GO:0070064
60.070.5254.180.060.721ntyA GO:0000166 GO:0004672 GO:0004674 GO:0005085 GO:0005089 GO:0005524 GO:0005737 GO:0005829 GO:0006468 GO:0007185 GO:0016301 GO:0016310 GO:0016740 GO:0019899 GO:0035023 GO:0043065 GO:0043547 GO:0051056
70.070.4914.230.030.694gzuA GO:0005085 GO:0005089 GO:0005737 GO:0005829 GO:0005856 GO:0007155 GO:0008092 GO:0016322 GO:0016601 GO:0019898 GO:0030316 GO:0030676 GO:0031532 GO:0033623 GO:0035023 GO:0043547 GO:0071526 GO:0071800
80.070.5034.480.040.714mt6A GO:0005085 GO:0005089 GO:0005737 GO:0005886 GO:0005938 GO:0035023 GO:0043113 GO:0043547
90.070.4704.710.060.711by1A GO:0000322 GO:0001726 GO:0002244 GO:0005085 GO:0005089 GO:0005737 GO:0005829 GO:0005886 GO:0005925 GO:0005938 GO:0007030 GO:0007165 GO:0007399 GO:0010763 GO:0019901 GO:0030027 GO:0030032 GO:0030054 GO:0032092 GO:0035023 GO:0035556 GO:0042059 GO:0042995 GO:0043005 GO:0043025 GO:0043065 GO:0043234 GO:0043547 GO:0048013 GO:0048041 GO:0051056 GO:0060124 GO:1900026 GO:1904424 GO:2000394
100.070.5074.390.020.712pz1A GO:0005085 GO:0005089 GO:0005737 GO:0005829 GO:0005886 GO:0016020 GO:0019904 GO:0030032 GO:0030676 GO:0032587 GO:0035023 GO:0035556 GO:0042995 GO:0043065 GO:0043547 GO:0046847 GO:0051056
110.070.4924.470.020.701xdvB GO:0000165 GO:0001782 GO:0001942 GO:0002260 GO:0003007 GO:0003209 GO:0003344 GO:0003677 GO:0005085 GO:0005088 GO:0005089 GO:0005096 GO:0005622 GO:0005829 GO:0005886 GO:0007165 GO:0007173 GO:0007264 GO:0007265 GO:0007296 GO:0007411 GO:0008286 GO:0014069 GO:0017124 GO:0033081 GO:0035023 GO:0035264 GO:0038095 GO:0038128 GO:0042129 GO:0043025 GO:0043065 GO:0043547 GO:0045742 GO:0046982 GO:0048011 GO:0048514 GO:0050900 GO:0051056 GO:0051057 GO:0060021 GO:0061029 GO:0061384 GO:1904693 GO:2000973
120.060.3615.110.030.574l9mA GO:0000139 GO:0000165 GO:0001786 GO:0001816 GO:0001934 GO:0002437 GO:0005085 GO:0005088 GO:0005509 GO:0005737 GO:0005783 GO:0005789 GO:0005794 GO:0005829 GO:0005886 GO:0007165 GO:0007264 GO:0007265 GO:0008270 GO:0008289 GO:0014066 GO:0016020 GO:0019992 GO:0030154 GO:0031210 GO:0032252 GO:0032725 GO:0032760 GO:0032816 GO:0032825 GO:0033089 GO:0035556 GO:0042629 GO:0042803 GO:0043087 GO:0043303 GO:0043406 GO:0043547 GO:0045954 GO:0046330 GO:0046579 GO:0046872 GO:0047496 GO:0051259 GO:0070372 GO:0070374 GO:0090630 GO:1900274 GO:1900744 GO:1902715
130.060.3336.110.030.623nzpB GO:0003824 GO:0006527 GO:0008295 GO:0008792 GO:0016829 GO:0016831
140.060.3405.030.050.553im1A GO:0000166 GO:0000388 GO:0003676 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0005681 GO:0005682 GO:0006397 GO:0008380 GO:0016787 GO:0046540
150.060.3256.280.060.614dg8A GO:0000166 GO:0003824 GO:0008152
160.060.5504.350.040.763ksyA GO:0000165 GO:0001782 GO:0001942 GO:0002260 GO:0003007 GO:0003209 GO:0003344 GO:0003677 GO:0005085 GO:0005088 GO:0005089 GO:0005096 GO:0005622 GO:0005829 GO:0005886 GO:0007165 GO:0007173 GO:0007264 GO:0007265 GO:0007296 GO:0007411 GO:0008286 GO:0014069 GO:0017124 GO:0033081 GO:0035023 GO:0035264 GO:0038095 GO:0038128 GO:0042129 GO:0043025 GO:0043065 GO:0043547 GO:0045742 GO:0046982 GO:0048011 GO:0048514 GO:0050900 GO:0051056 GO:0051057 GO:0060021 GO:0061029 GO:0061384 GO:1904693 GO:2000973
170.060.3125.810.030.535cm8A GO:0005085 GO:0005089 GO:0005622 GO:0007165 GO:0007264 GO:0010667 GO:0014068 GO:0032485 GO:0043547
180.060.3485.830.040.603juvA GO:0004497 GO:0005506 GO:0005783 GO:0005789 GO:0005886 GO:0006629 GO:0006694 GO:0006695 GO:0008202 GO:0008203 GO:0008398 GO:0016020 GO:0016021 GO:0016125 GO:0016126 GO:0016491 GO:0016705 GO:0020037 GO:0031090 GO:0033488 GO:0043231 GO:0046872 GO:0055114 GO:0070988


Consensus prediction of GO terms
 
Molecular Function GO:0048037 GO:0005088 GO:0003824 GO:0043169
GO-Score 0.57 0.48 0.40 0.37
Biological Processes GO:0044710 GO:0046578 GO:0007266 GO:0051345 GO:0043087
GO-Score 0.57 0.48 0.48 0.48 0.48
Cellular Component GO:0071944 GO:0031224 GO:0044444 GO:0031252
GO-Score 0.48 0.45 0.37 0.37

(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.