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I-TASSER results for job id Rv0515

[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 4 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
10.13 7 3kdeC ZN Rep, Mult 342,347,377,380
20.04 2 3t7aA MG Rep, Mult 355,357
30.04 2 1llwA F3S Rep, Mult 370,371,372,373,374,375,377,382
40.04 2 3ez2A ADP Rep, Mult 27,29,30
50.04 2 1jb0M CLA Rep, Mult 328,332
60.02 1 3bvvA MPD Rep, Mult 55,104,142,147
70.02 1 4q8rA ZN Rep, Mult 232,236
80.02 1 1ofdB F3S Rep, Mult 75,81,82,83,84,104
90.02 1 1e7fA DAO Rep, Mult 31,35
100.02 1 2xquB CVM Rep, Mult 38,42
110.02 1 4b2nA HEM Rep, Mult 290,359,360,361,362,364,367,373,376,377,494,496
120.02 1 3e3jB QNA Rep, Mult 69,70,74,75,137,141
130.02 1 3gl6A ZN Rep, Mult 342,347
140.02 1 1s0vC APC Rep, Mult 302,337,338,341,342
150.02 1 1fsiC SO4 Rep, Mult 41,214
160.02 1 3mhhE ZN Rep, Mult 342,347,358

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
10.0603gpbA0.3057.610.0250.5092.4.1.1165
20.0602r7oA0.3127.600.0290.5172.7.7.48306,325,327
30.0601h16A0.3127.480.0440.5152.3.1.54NA
40.0602hpiA0.3077.240.0350.4932.7.7.7356
50.0603gtgB0.3188.100.0420.5592.7.7.6307,346
60.0601fa9A0.3057.700.0480.5152.4.1.1NA
70.0602rnpC0.2807.740.0190.4712.7.7.6NA
80.0602vuaA0.2436.840.0140.3783.4.24.69203,211,216
90.0602j5wA0.3397.750.0300.5771.16.3.1NA
100.0602pflA0.3137.470.0410.5072.3.1.54211
110.0601ygpA0.3147.340.0300.5172.4.1.179
120.0602ow6A0.3577.390.0250.5853.2.1.114133
130.0603lxuX0.3267.770.0360.5553.4.14.10145
140.0602bf4A0.3247.550.0530.5451.6.2.4333
150.0601t3tA0.3587.520.0460.5926.3.5.3NA
160.0601s76D0.2798.050.0550.4912.7.7.6329
170.0601k32A0.3167.950.0380.5573.4.21.-NA
180.0602a4zA0.2777.710.0470.4652.7.1.153NA
190.0603ctzA0.3147.480.0510.5133.4.11.9NA

(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
00.240.9491.920.080.994b2nA GO:0009055 GO:0020037 GO:0046872
10.060.2897.610.030.483ikmD GO:0002020 GO:0003676 GO:0003677 GO:0003682 GO:0003887 GO:0005739 GO:0005760 GO:0006259 GO:0006260 GO:0006261 GO:0006264 GO:0006287 GO:0007568 GO:0008408 GO:0009416 GO:0010332 GO:0016740 GO:0016779 GO:0042645 GO:0043195 GO:0043234 GO:0055093 GO:0070062 GO:0071333 GO:0071897 GO:0090305
20.060.3577.410.030.593bubA GO:0000139 GO:0003824 GO:0004553 GO:0004559 GO:0004572 GO:0005783 GO:0005794 GO:0005795 GO:0005975 GO:0006013 GO:0006486 GO:0006487 GO:0006491 GO:0006517 GO:0008152 GO:0008270 GO:0015923 GO:0016020 GO:0016021 GO:0016063 GO:0016787 GO:0016798 GO:0030246 GO:0035010 GO:0046872
30.060.3147.310.050.514lgyA GO:0000166 GO:0004642 GO:0005524 GO:0005737 GO:0006164 GO:0006189 GO:0006541 GO:0009156 GO:0016874 GO:0046872
40.060.2817.600.040.462hruA GO:0000166 GO:0000287 GO:0004642 GO:0005524 GO:0005737 GO:0006164 GO:0006189 GO:0006541 GO:0009156 GO:0016874 GO:0046872
50.060.2598.090.030.463viuA GO:0000166 GO:0000287 GO:0004642 GO:0005524 GO:0005737 GO:0006164 GO:0006189 GO:0016874 GO:0046872
60.060.2467.720.050.412hs3A GO:0000166 GO:0000287 GO:0004642 GO:0005524 GO:0005737 GO:0006164 GO:0006189 GO:0006541 GO:0009156 GO:0016874 GO:0046872
70.060.2526.750.050.391pmiA GO:0004476 GO:0005737 GO:0005975 GO:0008270 GO:0009298 GO:0016853 GO:0031505 GO:0046872
80.060.2327.250.040.383zlfA GO:0000015 GO:0000287 GO:0004634 GO:0005576 GO:0005737 GO:0006096 GO:0009405 GO:0009986 GO:0016829 GO:0046872
90.060.2707.400.070.441opeA GO:0005739 GO:0008152 GO:0008260 GO:0008410 GO:0016740 GO:0042803 GO:0046950 GO:0046952
100.060.2327.070.040.371a12A GO:0000082 GO:0000790 GO:0000794 GO:0003677 GO:0003682 GO:0005085 GO:0005087 GO:0005634 GO:0005654 GO:0005737 GO:0007049 GO:0007052 GO:0007059 GO:0007067 GO:0007088 GO:0016032 GO:0031492 GO:0031965 GO:0042393 GO:0043547 GO:0051225 GO:0051301
110.060.2236.790.030.341a5zA GO:0003824 GO:0004459 GO:0005737 GO:0005975 GO:0006096 GO:0016491 GO:0016616 GO:0019752 GO:0055114
120.060.2496.900.060.394zhtA GO:0000166 GO:0003824 GO:0004553 GO:0005524 GO:0005737 GO:0005829 GO:0006045 GO:0006047 GO:0006054 GO:0007155 GO:0008152 GO:0008761 GO:0009384 GO:0016301 GO:0016310 GO:0016740 GO:0016787 GO:0046835 GO:0046872
130.060.2017.690.030.341oc5A GO:0000272 GO:0004553 GO:0005576 GO:0005975 GO:0008152 GO:0016162 GO:0016787 GO:0016798 GO:0030245 GO:0030248
140.060.2337.010.040.375bofA GO:0000015 GO:0000287 GO:0004634 GO:0005576 GO:0005737 GO:0006096 GO:0009405 GO:0009986 GO:0016829 GO:0046872
150.060.2617.260.040.411r9jB GO:0003824 GO:0004802 GO:0008152 GO:0016740 GO:0046872
160.060.2267.260.040.373ikwA GO:0016829 GO:0046872
170.060.2727.120.030.435jm0A GO:0000329 GO:0003824 GO:0004553 GO:0004559 GO:0005773 GO:0005975 GO:0006013 GO:0006517 GO:0008152 GO:0008270 GO:0009313 GO:0015923 GO:0016787 GO:0016798 GO:0030246 GO:0044262 GO:0046872
180.060.2286.930.030.364q1tD GO:0000166 GO:0003723 GO:0004349 GO:0005524 GO:0005737 GO:0006561 GO:0008652 GO:0016301 GO:0016310 GO:0016740 GO:0055129


Consensus prediction of GO terms
 
Molecular Function GO:0046906 GO:0046872
GO-Score 0.48 0.38
Biological Processes GO:0006541 GO:0006189 GO:0071897 GO:0035010 GO:0016063 GO:0055093 GO:0006264 GO:0006491 GO:0071333 GO:0006287 GO:0006013 GO:0009416 GO:0007568 GO:0006517 GO:0010332 GO:0090305
GO-Score 0.12 0.12 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06
Cellular Component GO:0005783 GO:0070062 GO:0005795 GO:0000139 GO:0016021 GO:0042645 GO:0005760 GO:0043195
GO-Score 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06

(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.