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I-TASSER results for job id Rv2227

[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 30 4nhmA UN9 Rep, Mult 126,128,134,137,139,151,153,166,212,214,222,226,228
20.26 30 3kt4A FE Rep, Mult 137,139,212
30.01 1 2y34A UN9 Rep, Mult 78,122,144,146,230
40.01 1 5l9rA OGA Rep, Mult 36,181,182,188
50.01 1 3hqrA III Rep, Mult 78,107,108,117,118,119,120,134,136,137,138,139,144,146,196,228,229,230
60.01 1 3gjbA UUU Rep, Mult 128,137,214,222

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
10.0661unbA0.5963.790.0680.7771.14.20.161
20.0602fknB0.4385.610.0310.7304.2.1.49NA
30.0602x38A0.4165.700.0570.7042.7.1.153NA
40.0601ds0A0.4285.080.1040.6741.14.11.21NA
50.0601bk0A0.5853.890.0810.7681.21.3.1NA
60.0602og6A0.5703.180.0790.7041.14.11.-NA
70.0602ixaA0.4046.130.0590.7303.2.1.49NA
80.0601uwkA0.4405.760.0580.7384.2.1.49NA
90.0601zrrA0.4094.180.0470.5491.13.11.54,1.13.11.5335,150
100.0602yu1A0.5373.870.1040.7041.14.11.27120
110.0601os7A0.5213.000.1020.6311.14.11.17NA
120.0603bu7B0.4603.960.0730.6141.13.11.4NA
130.0602rd0A0.4245.580.0410.7082.7.1.153NA
140.0603ms5A0.4923.320.1160.6011.14.11.1139,213
150.0602ixlC0.4423.890.0550.5675.1.3.13NA
160.0601xruB0.4164.540.0450.5795.3.1.17NA
170.0601ep0A0.4263.850.0900.5585.1.3.13NA
180.0601uofA0.5573.790.0770.7381.14.20.1NA
190.0601e5rB0.4683.740.0870.6141.14.11.28170
200.0602a1xA0.5933.780.0950.7511.14.11.18212

(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
00.240.6892.640.100.785a3uA GO:0001666 GO:0005506 GO:0005634 GO:0005737 GO:0005829 GO:0016491 GO:0016705 GO:0016706 GO:0018401 GO:0019899 GO:0030821 GO:0031418 GO:0031543 GO:0031545 GO:0032364 GO:0043433 GO:0045765 GO:0046872 GO:0051213 GO:0051344 GO:0055008 GO:0055114 GO:0060347 GO:0060412 GO:0060711 GO:0061418 GO:0071731
10.230.7282.370.120.794iw3A GO:0005506 GO:0016491 GO:0016705 GO:0031418 GO:0046872 GO:0055114
20.220.7072.800.100.814kbzA GO:0001666 GO:0005506 GO:0005634 GO:0005737 GO:0005829 GO:0016491 GO:0016705 GO:0016706 GO:0018401 GO:0019899 GO:0030821 GO:0031418 GO:0031543 GO:0031545 GO:0032364 GO:0043433 GO:0045765 GO:0046872 GO:0051213 GO:0051344 GO:0055008 GO:0055114 GO:0060347 GO:0060412 GO:0060711 GO:0061418 GO:0071731
30.190.5863.960.060.784nhyA GO:0005506 GO:0005634 GO:0005737 GO:0006449 GO:0008283 GO:0010494 GO:0016491 GO:0016705 GO:0016706 GO:0018126 GO:0019511 GO:0031418 GO:0031543 GO:0031544 GO:0034063 GO:0046872 GO:0051213 GO:0055114
40.130.6931.490.120.734j25A GO:0005506 GO:0016491 GO:0016705 GO:0031418 GO:0046872 GO:0055114
50.110.6633.660.080.843kt4A GO:0000288 GO:0005506 GO:0005634 GO:0005737 GO:0006307 GO:0006415 GO:0006449 GO:0008143 GO:0008198 GO:0016491 GO:0016705 GO:0016706 GO:0018188 GO:0031418 GO:0031543 GO:0035511 GO:0035516 GO:0046872 GO:0051213 GO:0055114 GO:0070989
60.100.7022.520.100.794bqxA GO:0001666 GO:0005506 GO:0005634 GO:0005737 GO:0005829 GO:0016491 GO:0016705 GO:0016706 GO:0018401 GO:0019899 GO:0030821 GO:0031418 GO:0031543 GO:0031545 GO:0032364 GO:0043433 GO:0045765 GO:0046872 GO:0051213 GO:0051344 GO:0055008 GO:0055114 GO:0060347 GO:0060412 GO:0060711 GO:0061418 GO:0071731
70.100.6763.580.090.854nhkA GO:0000288 GO:0005506 GO:0005634 GO:0005737 GO:0006307 GO:0006415 GO:0006449 GO:0008143 GO:0008198 GO:0016491 GO:0016705 GO:0016706 GO:0018188 GO:0031418 GO:0031543 GO:0035511 GO:0035516 GO:0046872 GO:0051213 GO:0055114 GO:0070989
80.080.6032.570.110.705c5uB GO:0005506 GO:0016020 GO:0016021 GO:0016491 GO:0016705 GO:0031418 GO:0055114
90.080.5963.620.110.745hv0A GO:0005506 GO:0016491 GO:0016705 GO:0031418 GO:0055114
100.070.5823.230.120.702jijB
110.070.5923.400.130.722jigA
120.070.5903.450.130.733dkqA GO:0005506 GO:0016491 GO:0016705 GO:0016706 GO:0031418 GO:0046872 GO:0051213 GO:0055114
130.070.5713.210.150.693dkqB GO:0005506 GO:0016491 GO:0016705 GO:0016706 GO:0031418 GO:0046872 GO:0051213 GO:0055114
140.060.3055.780.040.531sdjA GO:0003824 GO:0009058 GO:0016853
150.060.2766.230.030.511wp9A GO:0000166 GO:0003676 GO:0003677 GO:0004386 GO:0004518 GO:0005524 GO:0006259 GO:0006281 GO:0046872 GO:0090305
160.060.2536.280.040.471xm7A
170.060.2295.280.010.363b7yB GO:0000122 GO:0000151 GO:0000785 GO:0002250 GO:0003151 GO:0003197 GO:0004842 GO:0005634 GO:0005737 GO:0005794 GO:0005829 GO:0005886 GO:0005902 GO:0005938 GO:0006513 GO:0006622 GO:0006955 GO:0007041 GO:0007399 GO:0007528 GO:0008022 GO:0010766 GO:0010768 GO:0014068 GO:0014894 GO:0016020 GO:0016032 GO:0016241 GO:0016327 GO:0016567 GO:0016874 GO:0019089 GO:0019871 GO:0019904 GO:0030948 GO:0031175 GO:0031623 GO:0031698 GO:0032801 GO:0034644 GO:0034765 GO:0042110 GO:0042391 GO:0042787 GO:0042921 GO:0043130 GO:0043162 GO:0044111 GO:0045121 GO:0045732 GO:0046824 GO:0048471 GO:0048514 GO:0048814 GO:0050807 GO:0050815 GO:0050816 GO:0050847 GO:0051592 GO:0061630 GO:0070062 GO:0070063 GO:0070064 GO:0070534 GO:1901016 GO:2000650
180.060.2364.420.050.332nsqA GO:0000122 GO:0000209 GO:0003254 GO:0004842 GO:0005622 GO:0005634 GO:0005654 GO:0005737 GO:0005829 GO:0005886 GO:0006513 GO:0006814 GO:0006883 GO:0007588 GO:0010038 GO:0015459 GO:0016032 GO:0016567 GO:0016874 GO:0017080 GO:0019058 GO:0019870 GO:0019871 GO:0030104 GO:0030154 GO:0034220 GO:0034765 GO:0042176 GO:0042391 GO:0042787 GO:0043161 GO:0044325 GO:0045732 GO:0045807 GO:0060306 GO:0070062 GO:0070936 GO:0086005 GO:1901016 GO:1901017 GO:1901380 GO:1902306 GO:1903861 GO:2000009 GO:2000650 GO:2001288
190.060.2145.260.030.343m7fB GO:0000122 GO:0000151 GO:0000785 GO:0002250 GO:0003151 GO:0003197 GO:0004842 GO:0005634 GO:0005737 GO:0005794 GO:0005829 GO:0005886 GO:0005902 GO:0005938 GO:0006513 GO:0006622 GO:0006955 GO:0007041 GO:0007399 GO:0007528 GO:0008022 GO:0010766 GO:0010768 GO:0014068 GO:0014894 GO:0016020 GO:0016567 GO:0016874 GO:0019089 GO:0019871 GO:0019904 GO:0030948 GO:0031175 GO:0031623 GO:0031698 GO:0032801 GO:0034644 GO:0034765 GO:0035255 GO:0042110 GO:0042391 GO:0042787 GO:0042921 GO:0043130 GO:0043162 GO:0044111 GO:0045121 GO:0045732 GO:0046824 GO:0048471 GO:0048514 GO:0048814 GO:0050807 GO:0050815 GO:0050816 GO:0050847 GO:0061630 GO:0070062 GO:0070063 GO:0070064 GO:0070534 GO:1901016 GO:2000650
200.060.1854.080.000.253j9wAS GO:0000028 GO:0003723 GO:0003735 GO:0005840 GO:0006412 GO:0015935 GO:0019843 GO:0022627 GO:0030529


Consensus prediction of GO terms
 
Molecular Function GO:0005506 GO:0031418 GO:0019899 GO:0031545
GO-Score 0.68 0.68 0.41 0.41
Biological Processes GO:0055114 GO:0045765 GO:0060347 GO:0018401 GO:0043433 GO:0061418 GO:0060711 GO:0055008 GO:0071731 GO:0032364 GO:0060412 GO:0030821 GO:0051344 GO:0070925 GO:0022618 GO:0043244 GO:0006417 GO:0006415
GO-Score 0.68 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.39 0.39 0.39 0.39 0.39
Cellular Component GO:0005634 GO:0005829 GO:0036464
GO-Score 0.53 0.41 0.39

(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.