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I-TASSER results for job id Rv3037c

[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
10.26 17 3gdhA SAH Rep, Mult 43,47,48,49,69,70,71,72,73,75,76,91,92,96,116,117,118,131,132,133
20.16 9 1g38D NEA Rep, Mult 70,91,92,96,116,117,118,131,132,133,150
30.08 6 3gdhC MGP Rep, Mult 46,47,48,49,50,131,132,134,169,193,195,196
40.03 2 4pclB MN Rep, Mult 47,131,166,167
50.01 1 2bx2L MG Rep, Mult 68,117
60.01 1 4awyB MG Rep, Mult 48,103
70.01 1 3melA MG Rep, Mult 91,117,131,172

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
10.0673gdhA0.4702.630.2020.5252.1.1.-49
20.0601xj5A0.4344.560.1200.5642.5.1.1650,131
30.0602jkvA0.4265.390.0790.6091.1.1.44NA
40.0601l5jA0.4266.530.0450.7014.2.1.3NA
50.0601ej6A0.4815.910.0650.6902.7.7.5068,92,100
60.0602p4qA0.4215.550.0710.6091.1.1.44NA
70.0602pxaB0.4154.510.0970.5362.7.7.48,3.4.21.91131,166
80.0602b2cA0.4144.340.1290.5252.5.1.16NA
90.0601qkiF0.4225.580.0390.6231.1.1.49NA
100.0602iz1B0.4275.470.0590.6061.1.1.44NA
110.0601jq3A0.4364.450.0930.5562.5.1.16NA
120.0602w90B0.4285.530.0590.6091.1.1.44NA
130.0602b3tA0.4353.770.1080.5222.1.1.-NA
140.0601u2zC0.4224.080.0610.5222.1.1.4392
150.0603fwnA0.4265.730.0790.6171.1.1.44NA
160.0601pgjA0.4225.740.0600.6151.1.1.44NA
170.0602j5wA0.4246.640.0530.7041.16.3.1NA
180.0601yq2A0.4427.090.0730.7713.2.1.2343
190.0602ar0A0.4524.370.0750.5732.1.1.72NA
200.0602nxeA0.4163.280.1530.4922.1.1.-91

(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
00.290.4702.630.200.533gdhA GO:0000387 GO:0001510 GO:0005615 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006351 GO:0006355 GO:0008168 GO:0008173 GO:0009452 GO:0015030 GO:0016740 GO:0022613 GO:0030532 GO:0032259 GO:0036261 GO:0044255 GO:0071164 GO:0071167
10.090.4003.260.170.471o9gA GO:0008168 GO:0008989 GO:0016740 GO:0031167 GO:0032259 GO:0046677
20.070.3653.040.150.423q87B GO:0003676 GO:0008168 GO:0016740 GO:0032259 GO:0046872 GO:0051536 GO:0051539
30.070.4804.900.130.632okcB GO:0003676 GO:0003677 GO:0006306 GO:0008168 GO:0008170 GO:0009007 GO:0009307 GO:0016740 GO:0032259 GO:0032775
40.070.4824.560.130.623ufbA GO:0003676 GO:0003677 GO:0006306 GO:0008168 GO:0008170 GO:0016740 GO:0032259
50.060.4353.770.110.522b3tA GO:0003676 GO:0006415 GO:0006479 GO:0008168 GO:0008276 GO:0008757 GO:0010468 GO:0016740 GO:0018364 GO:0032259 GO:0036009
60.060.5844.830.100.773s1sA GO:0003676 GO:0003677 GO:0006306 GO:0008168 GO:0008170 GO:0032259 GO:0046872
70.060.3866.020.060.595fl3A GO:0005524 GO:0006810
80.060.3675.740.030.551o0sA GO:0003824 GO:0004470 GO:0004471 GO:0005739 GO:0005759 GO:0006108 GO:0008152 GO:0008948 GO:0016491 GO:0046872 GO:0051287 GO:0055114
90.060.3595.540.070.514dibA GO:0004365 GO:0006006 GO:0006096 GO:0016491 GO:0016620 GO:0050661 GO:0051287 GO:0055114
100.060.3136.530.070.521htrB GO:0002803 GO:0004190 GO:0005576 GO:0005615 GO:0006508 GO:0007586 GO:0008233 GO:0016787 GO:0030163 GO:0070062
110.060.2737.030.030.482j7aB GO:0006807 GO:0016491 GO:0042128 GO:0042279 GO:0042597 GO:0046872 GO:0055114
120.060.2606.250.080.425cajA GO:0005829 GO:0033194
130.060.2625.700.100.382r11D GO:0016787 GO:0052689
140.060.2745.320.040.391cpyA GO:0000324 GO:0004180 GO:0004185 GO:0005773 GO:0006508 GO:0007039 GO:0008233 GO:0016787 GO:0046938 GO:0051603
150.060.2536.600.060.425c0pA GO:0004553 GO:0005975 GO:0008152 GO:0016787 GO:0016798
160.060.2616.400.030.435d6eA GO:0004177 GO:0005737 GO:0005829 GO:0005886 GO:0006508 GO:0008233 GO:0008235 GO:0016485 GO:0016787 GO:0018206 GO:0022400 GO:0031365 GO:0044822 GO:0046872 GO:0070006 GO:0070084
170.060.2876.040.060.433r5hA GO:0000166 GO:0003824 GO:0004638 GO:0005524 GO:0006164 GO:0006189 GO:0016829 GO:0016874 GO:0034028 GO:0046872 GO:0051287 GO:0055114
180.060.2246.290.080.365hbrB GO:0005524 GO:0046872
190.060.2226.650.050.364xz8A GO:0019013


Consensus prediction of GO terms
 
Molecular Function GO:0008173 GO:1901363 GO:0097159
GO-Score 0.57 0.35 0.35
Biological Processes GO:0036260 GO:0022618 GO:0044763 GO:1903506 GO:0071166 GO:0051170 GO:0001510 GO:0010468 GO:0000398 GO:2000112 GO:0006629 GO:0006351
GO-Score 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57
Cellular Component GO:0030529 GO:0043232 GO:0044421 GO:0016604 GO:0044444
GO-Score 0.57 0.57 0.57 0.57 0.57

(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.