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I-TASSER results for job id Rv3695

[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
10.09 5 4fe1F CLA Rep, Mult 24,28
20.07 4 3ai7A CA Rep, Mult 97,140,142
30.06 3 1w9c0 III Rep, Mult 50,54,55,58,61,62,69,85,88,89,91,92,95,108
40.04 2 3oheA CA Rep, Mult 143,145
50.04 2 3bvdA XE Rep, Mult 25,28,76,77
60.04 2 1mz9B VDY Rep, Mult 32,35,39
70.02 1 3knhK MG Rep, Mult 22,25
80.02 1 2q69A CA Rep, Mult 83,84,85
90.02 1 2qvwB MN Rep, Mult 136,140
100.02 1 1c7kA CA Rep, Mult 29,31
110.02 1 1f59A III Rep, Mult 36,39,40,43,44,90,94,98
120.02 1 4ej7B CA Rep, Mult 96,127
130.02 1 1f59B III Rep, Mult 26,30,33,34,84,88
140.02 1 2h8pC GOA Rep, Mult 70,71
150.02 1 2dftB MG Rep, Mult 83,97

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
10.0601ho8A0.4266.300.0500.7163.6.3.1486,91
20.0602jgdA0.4106.150.0760.6681.2.4.2NA
30.0601b90A0.4306.580.0430.7483.2.1.296
40.0602f6dA0.4405.700.0320.6813.2.1.374,131
50.0601iq8A0.4236.390.0570.7192.4.2.29NA
60.0601f1sA0.4145.780.0480.6554.2.2.1NA
70.0603evhA0.4475.570.0500.6644.2.2.3NA
80.0601r9jB0.4146.560.0540.7192.2.1.181,83
90.0601w6jA0.4176.020.0530.6685.4.99.7NA
100.0602eabA0.4345.710.0280.6613.2.1.63NA
110.0603figB0.4296.030.0690.6942.3.3.13141,150
120.0602qnoA0.4255.660.0600.6613.2.1.4NA
130.0601ay0A0.4226.490.0350.7232.2.1.1NA
140.0601hn0A0.4306.230.0550.7134.2.2.20NA
150.0602sqcA0.4145.950.0570.6685.4.99.17NA
160.0601ut9A0.4155.620.0620.6393.2.1.4NA
170.0601i8qA0.4185.740.0450.6524.2.2.1NA
180.0602gtqA0.4165.850.0840.6643.4.11.240
190.0601f13A0.4216.160.0580.7002.3.2.13NA

(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
00.210.8892.560.091.005ijoJ GO:0005634 GO:0005635 GO:0005643 GO:0006405 GO:0006406 GO:0006409 GO:0006606 GO:0006810 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0044611 GO:0051028 GO:0075733 GO:1900034
10.070.5894.860.070.834knhA GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
20.070.5814.790.070.815hb4B GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
30.070.5665.120.060.824ifqA GO:0000059 GO:0005634 GO:0005643 GO:0006810 GO:0006999 GO:0015031 GO:0017056 GO:0044611 GO:0046822 GO:0051028
40.070.4605.870.050.725ijnD GO:0000059 GO:0005634 GO:0005635 GO:0005643 GO:0005654 GO:0005737 GO:0006406 GO:0006409 GO:0006810 GO:0006913 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0017056 GO:0019083 GO:0031047 GO:0031965 GO:0034399 GO:0044611 GO:0051028 GO:0051292 GO:0075733 GO:1900034
50.070.5864.770.060.824knhB GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0051028
60.070.8812.500.090.984kf7A GO:0005643 GO:0006406 GO:0006606 GO:0006999 GO:0017056 GO:0031990 GO:0044611
70.060.4095.100.060.604f7rD GO:0019904
80.060.3485.930.060.541k9xA GO:0004180 GO:0004181 GO:0006508 GO:0008233 GO:0008237 GO:0016787 GO:0046872 GO:0050897
90.060.3596.060.040.581n1zA GO:0000287 GO:0008152 GO:0009507 GO:0009536 GO:0010333 GO:0016829 GO:0016853 GO:0046211 GO:0046872 GO:0047926
100.060.3686.520.040.623qiaA GO:0000166 GO:0004518 GO:0004519 GO:0005524 GO:0006314 GO:0006754 GO:0006810 GO:0006811 GO:0015991 GO:0015992 GO:0016539 GO:0016787 GO:0016820 GO:0033178 GO:0046034 GO:0090305
110.060.3615.470.030.554eqfA GO:0000268 GO:0005052 GO:0005737 GO:0005778 GO:0005829 GO:0016020 GO:0016560 GO:0030425 GO:0031267 GO:0042391 GO:0043235 GO:0043949 GO:0045185
120.060.3326.970.030.601bagA GO:0003824 GO:0004556 GO:0005576 GO:0005975 GO:0008152 GO:0016787 GO:0016798 GO:0043169 GO:0046872
130.060.3256.040.040.532ptxA GO:0000015 GO:0000287 GO:0004634 GO:0006096 GO:0016829 GO:0046872
140.060.2955.640.040.454dozA GO:0000166 GO:0003723 GO:0005737 GO:0046872 GO:0051607
150.060.2416.470.030.411p9pA GO:0000287 GO:0002939 GO:0005737 GO:0005829 GO:0006400 GO:0008033 GO:0008168 GO:0008685 GO:0009019 GO:0016740 GO:0030488 GO:0032259 GO:0042802 GO:0052906
160.060.2506.790.030.441w62A GO:0005576 GO:0005737 GO:0007275 GO:0016020 GO:0016853 GO:0018112
170.060.2755.540.060.424wnlC GO:0003723 GO:0003729 GO:0005634 GO:0005737 GO:0005789 GO:0005934 GO:0006810 GO:0007533 GO:0008289 GO:0008298 GO:0051028
180.060.2936.690.020.514q0mA GO:0004067 GO:0006520


Consensus prediction of GO terms
 
Molecular Function GO:0017056
GO-Score 0.31
Biological Processes GO:0051049 GO:1903047 GO:0032774 GO:0018205 GO:1902583 GO:0032446 GO:0080135 GO:0019080 GO:0071431 GO:0006405 GO:0051081 GO:0034605 GO:0051031 GO:0071427 GO:0046794 GO:0016458 GO:0015758 GO:0044744 GO:0017038 GO:1902593 GO:0051028
GO-Score 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.41 0.41 0.41 0.40
Cellular Component GO:0044611
GO-Score 0.31

(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.