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I-TASSER results for job id Rv3776

[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
10.14 7 2ro1A ZN Rep, Mult 358,363,374,392
20.06 3 1ofdB F3S Rep, Mult 315,320,349,350,351,352,358
30.04 2 3gl6A ZN Rep, Mult 358,363
40.02 1 3llxA ZN Rep, Mult 374,392
50.02 1 5fywR NUC Rep, Mult 124,126
60.02 1 5eulY TBR Rep, Mult 26,29
70.02 1 1swiC BNZ Rep, Mult 32,36
80.02 1 3e0dB DTP Rep, Mult 105,106,107,114
90.02 1 5elcC GAL Rep, Mult 413,415
100.02 1 3my9A MG Rep, Mult 237,240
110.02 1 2uwdA MG Rep, Mult 341,344
120.02 1 3toyA CA Rep, Mult 37,40
130.02 1 5kzmB CA Rep, Mult 354,355
140.02 1 1llwA F3S Rep, Mult 88,89,90,93,94,95,100
150.02 1 4b2nA HEM Rep, Mult 260,261,293,297,298,300,373,374,375,376,378,387,388,395,402,405,406
160.02 1 3htwA MG Rep, Mult 352,357

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
10.0602vycA0.3247.230.0550.5184.1.1.19NA
20.0602rnpC0.2787.590.0220.4612.7.7.6NA
30.0601aorB0.3467.130.0710.5471.2.7.5NA
40.0603hkzJ0.3237.920.0360.5592.7.7.6398
50.0601q16A0.3207.640.0520.5281.7.99.4NA
60.0601ofdA0.3627.550.0510.6011.4.7.1NA
70.0601fo4A0.2898.130.0330.5051.17.1.4NA
80.0601l5jA0.3427.940.0410.5844.2.1.341,103
90.0601ej6A0.3227.640.0530.5432.7.7.50NA
100.0603g4dA0.3207.350.0350.5124.2.3.1363
110.0601h0hA0.3207.590.0470.5281.2.1.2NA
120.0601yq2A0.3177.680.0430.5303.2.1.23NA
130.0602dqmA0.3207.560.0380.5323.4.11.2NA
140.0602hpiA0.2957.680.0460.4932.7.7.7NA
150.0601n1hA0.3167.700.0420.5182.7.7.48NA
160.0601ea0A0.3138.140.0550.5411.4.1.13NA
170.0602vdcF0.2978.210.0370.5261.4.1.13104
180.0601s76D0.2806.960.0400.4322.7.7.6NA
190.0601mswD0.2848.250.0400.4972.7.7.6NA

(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
00.210.9151.960.090.954b2nA GO:0009055 GO:0020037 GO:0046872
10.060.3077.870.040.525a9jA GO:0000166 GO:0000724 GO:0003676 GO:0003677 GO:0003682 GO:0003684 GO:0003887 GO:0005524 GO:0005634 GO:0005654 GO:0005694 GO:0006260 GO:0006261 GO:0006281 GO:0006284 GO:0006302 GO:0006974 GO:0016446 GO:0016740 GO:0016779 GO:0043142 GO:0051260 GO:0051575 GO:0071897 GO:0097681 GO:2000042
20.060.3127.620.060.524a4zA GO:0000166 GO:0003676 GO:0003677 GO:0003723 GO:0003724 GO:0004386 GO:0005524 GO:0005737 GO:0006401 GO:0006417 GO:0016787 GO:0034427 GO:0051607 GO:0055087 GO:0070478 GO:0070481
30.060.3117.880.050.542xgjA GO:0000166 GO:0000467 GO:0003676 GO:0003723 GO:0003724 GO:0003824 GO:0004386 GO:0005524 GO:0005634 GO:0005730 GO:0006364 GO:0006401 GO:0008143 GO:0016075 GO:0016491 GO:0016787 GO:0031499 GO:0034459 GO:0034475 GO:0034476 GO:0043629 GO:0055114 GO:0071031 GO:0071035 GO:0071038 GO:0071042 GO:0071049 GO:0071051
40.060.2647.670.050.442xgjB GO:0000166 GO:0000467 GO:0003676 GO:0003723 GO:0003724 GO:0003824 GO:0004386 GO:0005524 GO:0005634 GO:0005730 GO:0006364 GO:0006401 GO:0008143 GO:0016075 GO:0016491 GO:0016787 GO:0031499 GO:0034459 GO:0034475 GO:0034476 GO:0043629 GO:0055114 GO:0071031 GO:0071035 GO:0071038 GO:0071042 GO:0071049 GO:0071051
50.060.2647.720.040.441qhoA GO:0003824 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0030246 GO:0043169 GO:0043897 GO:0046872 GO:2001070
60.060.3107.580.040.514bujA GO:0000166 GO:0003676 GO:0003677 GO:0003723 GO:0003724 GO:0004386 GO:0005524 GO:0005737 GO:0006401 GO:0006417 GO:0016787 GO:0034427 GO:0051607 GO:0055087 GO:0070478 GO:0070481
70.060.2877.700.060.482p6rA
80.060.3117.720.070.522zj8A GO:0000166 GO:0003676 GO:0003677 GO:0004386 GO:0005524 GO:0006281 GO:0006974 GO:0016787 GO:0016818
90.060.3117.840.040.542eyqA GO:0000166 GO:0000716 GO:0003676 GO:0003677 GO:0003684 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0006281 GO:0006355 GO:0006974 GO:0008026 GO:0015616 GO:0016787 GO:0043175
100.060.2688.020.040.475jb2A GO:0003677 GO:0005524 GO:0016787 GO:0016817
110.060.2797.700.020.472ykgA GO:0000166 GO:0002230 GO:0002376 GO:0003676 GO:0003690 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005923 GO:0008270 GO:0009597 GO:0009615 GO:0010628 GO:0015629 GO:0016020 GO:0016032 GO:0016787 GO:0016817 GO:0030054 GO:0030334 GO:0032480 GO:0032587 GO:0032725 GO:0032727 GO:0032728 GO:0032755 GO:0032757 GO:0034344 GO:0039528 GO:0039529 GO:0042802 GO:0042993 GO:0042995 GO:0043330 GO:0045087 GO:0045944 GO:0046872 GO:0051091 GO:0051607
120.060.2698.160.070.472cfmA GO:0000166 GO:0003677 GO:0003909 GO:0003910 GO:0005524 GO:0006260 GO:0006281 GO:0006310 GO:0006974 GO:0007049 GO:0016874 GO:0046872 GO:0051103 GO:0051301 GO:0071897
130.060.2647.800.040.455f9fI GO:0000166 GO:0002230 GO:0002376 GO:0003676 GO:0003690 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005923 GO:0008270 GO:0009597 GO:0009615 GO:0010628 GO:0015629 GO:0016020 GO:0016032 GO:0016787 GO:0016817 GO:0030054 GO:0030334 GO:0032480 GO:0032587 GO:0032725 GO:0032727 GO:0032728 GO:0032755 GO:0032757 GO:0034344 GO:0039528 GO:0039529 GO:0042802 GO:0042993 GO:0042995 GO:0043330 GO:0045087 GO:0045944 GO:0046872 GO:0051091 GO:0051607
140.060.2647.600.050.444q47A GO:0000166 GO:0003676 GO:0003677 GO:0003824 GO:0004003 GO:0004386 GO:0005524 GO:0005622 GO:0005694 GO:0005737 GO:0006260 GO:0006281 GO:0006310 GO:0008026 GO:0009378 GO:0009432 GO:0032508 GO:0043140 GO:0043590 GO:0044237 GO:0046872
150.060.2736.950.030.424ljyA GO:0000166 GO:0000348 GO:0003676 GO:0004004 GO:0004386 GO:0005524 GO:0005634 GO:0006397 GO:0008186 GO:0008380 GO:0010468 GO:0010501 GO:0016787
160.060.2838.010.040.492va8B
170.060.2638.180.020.465f9hG GO:0000166 GO:0002230 GO:0002376 GO:0003676 GO:0003690 GO:0003723 GO:0003725 GO:0003727 GO:0004386 GO:0005524 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0005923 GO:0008270 GO:0009597 GO:0009615 GO:0010628 GO:0015629 GO:0016020 GO:0016032 GO:0016787 GO:0016817 GO:0030054 GO:0030334 GO:0032480 GO:0032587 GO:0032725 GO:0032727 GO:0032728 GO:0032755 GO:0032757 GO:0034344 GO:0039528 GO:0039529 GO:0042802 GO:0042993 GO:0042995 GO:0043330 GO:0045087 GO:0045944 GO:0046872 GO:0051091 GO:0051607
180.060.2607.980.050.455jbjA GO:0003677 GO:0005524 GO:0016787 GO:0016817


Consensus prediction of GO terms
 
Molecular Function GO:0032550 GO:0035639 GO:0032559 GO:0043169 GO:0046906 GO:0017111
GO-Score 0.46 0.46 0.46 0.43 0.43 0.36
Biological Processes GO:0034655 GO:0044265 GO:0016070
GO-Score 0.36 0.36 0.36
Cellular Component GO:0043231
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.