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I-TASSER results for job id Rv2645

[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
10.05 3 3mpjD FAD Rep, Mult 25,27,28,32,44,115,116,118,119
20.05 3 3i8gW MG Rep, Mult 113,117
30.05 3 2d44A UUU Rep, Mult 24,25,26,32,68,91
40.05 3 3p2aA ZN Rep, Mult 11,14,23,25
50.03 2 1m57H HEA Rep, Mult 9,124,128
60.03 2 4kt0F CLA Rep, Mult 117,121
70.03 2 2nwxB ASP Rep, Mult 34,35,36,37,38,39,41,113,116,117,120
80.02 1 2z4rA MG Rep, Mult 46,84,85
90.02 1 1s5ld CLA Rep, Mult 1,134
100.02 1 1sumB FE Rep, Mult 126,130
110.02 1 2y04B 2CV Rep, Mult 122,123
120.02 1 3c67A GLC Rep, Mult 73,78,80,89,94
130.02 1 3g2fA MG Rep, Mult 17,19
140.02 1 1wd4A AHR Rep, Mult 4,7,126,127,134
150.02 1 1ik9B III Rep, Mult 48,49,51,52,55,56
160.02 1 4f0pB MG Rep, Mult 43,73,96,98
170.02 1 2i6kA MG Rep, Mult 25,43
180.02 1 2nwwC TB1 Rep, Mult 20,21,121,124,125,128
190.02 1 3e27A MG Rep, Mult 73,86

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
10.0601gjqA0.4294.510.0440.6851.7.99.1,1.7.2.1NA
20.0602ix6A0.4264.750.0730.6991.3.3.6NA
30.0601siqA0.4244.860.0550.7201.3.99.7NA
40.0601q9hA0.4354.910.0740.7833.2.1.91NA
50.0601ukwA0.4244.480.1110.6921.3.99.3NA
60.0601y2mB0.4244.420.1000.6784.3.1.24116
70.0601b8fA0.4374.000.1050.6364.3.1.3NA
80.0601is2A0.4284.900.0440.7761.3.3.618
90.0601qwlA0.4295.060.0210.7621.11.1.6NA
100.0601hbmB0.4274.350.0400.6992.8.4.1NA
110.0602rgzB0.4404.280.0200.6571.14.99.3124
120.0602fonB0.4814.500.0720.7621.3.3.6NA
130.0601lf6A0.4784.570.0220.7763.2.1.3NA
140.0601aomB0.4294.280.0520.6781.7.99.1,1.7.2.1NA
150.0601yrzA0.4295.030.0560.7483.2.1.3775
160.0601w07B0.4264.840.0510.7271.3.3.67
170.0601rx0A0.4374.830.1070.7271.3.99.-NA
180.0601mroB0.4274.330.0400.6992.8.4.1NA
190.0602ebsB0.4354.170.0530.6783.2.1.1509,89

(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
00.300.7412.510.190.903wtdB GO:0005634 GO:0006281 GO:0006303 GO:0006974 GO:0032947 GO:0035861 GO:0042803 GO:0043564 GO:0051103 GO:0070062 GO:0070419
10.090.5514.200.040.874xa4A GO:0000146 GO:0000166 GO:0000793 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003677 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005859 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006936 GO:0006941 GO:0006974 GO:0007512 GO:0008022 GO:0010165 GO:0014728 GO:0014883 GO:0016459 GO:0016874 GO:0016887 GO:0016925 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030054 GO:0030898 GO:0031449 GO:0032807 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0051103 GO:0051351 GO:0055010 GO:0060048 GO:0070419 GO:0071285 GO:0075713
20.080.4974.550.080.812y3wA GO:0000280 GO:0005737 GO:0005813 GO:0005814 GO:0005815 GO:0005856 GO:0007049 GO:0007052 GO:0007099 GO:0007283 GO:0040016 GO:0051298 GO:0098536
30.070.5464.310.060.891ik9A GO:0000793 GO:0003677 GO:0005634 GO:0005654 GO:0005813 GO:0005829 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006974 GO:0008022 GO:0010165 GO:0016874 GO:0016925 GO:0030054 GO:0032807 GO:0051103 GO:0051351 GO:0070419 GO:0071285 GO:0075713
40.070.5344.130.060.855cj4C GO:0000146 GO:0000166 GO:0000793 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003677 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005859 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006936 GO:0006941 GO:0006974 GO:0007512 GO:0008022 GO:0010165 GO:0014728 GO:0014883 GO:0016459 GO:0016874 GO:0016887 GO:0016925 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030054 GO:0030898 GO:0031449 GO:0032807 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0051103 GO:0051351 GO:0055010 GO:0060048 GO:0070419 GO:0071285 GO:0075713
50.070.5464.440.050.885cj0A GO:0000146 GO:0000166 GO:0000793 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003677 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005859 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006936 GO:0006941 GO:0006974 GO:0007512 GO:0008022 GO:0010165 GO:0014728 GO:0014883 GO:0016459 GO:0016874 GO:0016887 GO:0016925 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030054 GO:0030898 GO:0031449 GO:0032807 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0051103 GO:0051351 GO:0055010 GO:0060048 GO:0070419 GO:0071285 GO:0075713
60.070.5414.150.040.853mudA GO:0000793 GO:0003677 GO:0003779 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005856 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006974 GO:0008022 GO:0010165 GO:0016874 GO:0016925 GO:0030054 GO:0032807 GO:0051103 GO:0051351 GO:0070419 GO:0071285 GO:0075713
70.070.5174.390.050.865chxA GO:0000146 GO:0000166 GO:0000793 GO:0001725 GO:0002026 GO:0002027 GO:0003009 GO:0003677 GO:0003774 GO:0003779 GO:0005516 GO:0005524 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005859 GO:0005958 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006936 GO:0006941 GO:0006974 GO:0007512 GO:0008022 GO:0010165 GO:0014728 GO:0014883 GO:0016459 GO:0016874 GO:0016887 GO:0016925 GO:0030016 GO:0030017 GO:0030018 GO:0030049 GO:0030054 GO:0030898 GO:0031449 GO:0032807 GO:0032982 GO:0042803 GO:0046034 GO:0046982 GO:0051103 GO:0051351 GO:0055010 GO:0060048 GO:0070419 GO:0071285 GO:0075713
80.070.5283.850.040.784gfcA GO:0005737 GO:0005814 GO:0005856 GO:0007049 GO:0007099 GO:0007275 GO:0008104 GO:0019904 GO:0042802 GO:0051726
90.070.4804.000.050.724gfcB GO:0005737 GO:0005814 GO:0005856 GO:0007049 GO:0007099 GO:0007275 GO:0008104 GO:0019904 GO:0042802 GO:0051726
100.070.5343.710.040.775al7A GO:0005737 GO:0005813 GO:0005814 GO:0005815 GO:0005856 GO:0007049 GO:0007052 GO:0007099 GO:0010457 GO:0051297 GO:0051298
110.070.4773.620.040.694gexC GO:0005737 GO:0005814 GO:0005856 GO:0007049 GO:0007099 GO:0007275 GO:0008104 GO:0019904 GO:0042802 GO:0051726
120.060.5403.920.050.803q0xA GO:0042802
130.060.4313.370.040.592y3wC GO:0000280 GO:0005737 GO:0005813 GO:0005814 GO:0005815 GO:0005856 GO:0007049 GO:0007052 GO:0007099 GO:0007283 GO:0040016 GO:0051298 GO:0098536
140.060.5473.940.110.842qm4A GO:0003677 GO:0005634 GO:0005654 GO:0006281 GO:0006302 GO:0006303 GO:0006310 GO:0006974 GO:0007417 GO:0010212 GO:0030183 GO:0030217 GO:0051351 GO:0070419
150.060.3345.510.030.654a7zA GO:0003824 GO:0008152 GO:0016829 GO:0016836 GO:0016853 GO:0033991 GO:0046872
160.060.3644.990.020.633a1jA GO:0000075 GO:0000076 GO:0000077 GO:0004518 GO:0004527 GO:0005634 GO:0005654 GO:0005737 GO:0006260 GO:0006281 GO:0006974 GO:0008408 GO:0008853 GO:0016787 GO:0017124 GO:0019899 GO:0019901 GO:0030896 GO:0031573 GO:0042826 GO:0071479 GO:0090305 GO:1901796 GO:1902231
170.060.3145.540.030.622bduA GO:0000166 GO:0000287 GO:0005737 GO:0005739 GO:0005783 GO:0008152 GO:0008253 GO:0009117 GO:0016311 GO:0016740 GO:0016787 GO:0016791 GO:0046085 GO:0046872
180.060.3095.570.090.613s81B GO:0006520 GO:0006807 GO:0008152 GO:0009252 GO:0016853 GO:0016855 GO:0036361 GO:0046872 GO:0047661


Consensus prediction of GO terms
 
Molecular Function GO:0003676 GO:0042803 GO:0032947 GO:0042623 GO:0032559 GO:0008092 GO:0035639 GO:0003774 GO:0032550
GO-Score 0.41 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30
Biological Processes GO:0006303 GO:0051103 GO:0018205 GO:0010226 GO:0043085 GO:0010212 GO:0019043 GO:0032446 GO:0071248 GO:0051340 GO:0014724 GO:0046128 GO:0014733 GO:0003208 GO:0031444 GO:0033275 GO:0003229 GO:0065008 GO:0008016 GO:0009150 GO:0014862 GO:0009167 GO:0009205 GO:0055008
GO-Score 0.45 0.45 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30
Cellular Component GO:0005815 GO:0070419 GO:0031981 GO:0070062 GO:0043564 GO:0035861 GO:0097517 GO:0031674 GO:0016460 GO:0042641
GO-Score 0.53 0.45 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30

(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.