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I-TASSER results for job id Rv2219

[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
10.04 2 3ungC CA Rep, Mult 151,152,186
20.04 2 2c37E U5P Rep, Mult 216,223
30.04 2 2gl7A III Rep, Mult 106,113,117,120,121,123,124,136,140,143
40.04 2 1d7qA III Rep, Mult 230,231
50.02 1 2islB OXY Rep, Mult 145,191
60.02 1 1icrA NIO Rep, Mult 151,152
70.02 1 1f59A III Rep, Mult 33,36,37,40,42,78,86
80.02 1 3fucC AZI Rep, Mult 235,239
90.02 1 5e9uG MG Rep, Mult 94,138
100.02 1 2xblA M7P Rep, Mult 164,170
110.02 1 1fp4B CA Rep, Mult 102,105
120.02 1 2vglA IHP Rep, Mult 139,140,156,160,175,176,179
130.02 1 2bptA III Rep, Mult 33,34,37,38,76,78,79,81,83,84,85,132
140.02 1 2bptA III Rep, Mult 112,115,116,118,119,151
150.02 1 1i7x0 III Rep, Mult 81,115,116,117,125,154,155,158,159,161
160.02 1 3glnA XE Rep, Mult 194,217,220
170.02 1 3f1f1 MG Rep, Mult 145,146
180.02 1 1pj2A NAI Rep, Mult 223,225
190.02 1 4y49M G4P Rep, Mult 41,86,126
200.02 1 1zavA III Rep, Mult 243,250

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
10.0601oocB0.4815.400.0450.7604.2.2.2146,149
20.0601llwA0.4634.750.0690.6681.4.7.1NA
30.0601ru4A0.5155.860.0580.8684.2.2.2NA
40.0601hg8A0.4585.800.0480.7363.2.1.15135,138
50.0602iq7A0.4685.470.0700.7323.2.1.15NA
60.0602p4eA0.4615.450.0760.7323.4.21.-NA
70.0601nhcA0.4654.940.0720.6963.2.1.15116
80.0602uveA0.4604.790.0350.6763.2.1.82174,177
90.0601rmgA0.4995.270.0830.7723.2.1.-174
100.0603draA0.4825.570.0320.7962.5.1.58,2.5.1.59NA
110.0601gq8A0.4645.270.0610.7163.1.1.11110
120.0601ofdA0.4634.840.0800.6721.4.7.1NA
130.0601ogmX0.4705.350.0660.7563.2.1.11NA
140.0601nhcE0.4585.000.0590.6963.2.1.15NA
150.0601wmrA0.4725.460.0530.7483.2.1.57NA
160.0603c5wA0.5644.360.0900.7923.1.3.16NA
170.0602gtqA0.4675.580.0410.7443.4.11.2NA
180.0601ia5A0.4635.470.0440.7323.2.1.15NA
190.0601z1wA0.4824.870.0720.7163.4.11.-NA

(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
00.160.6183.740.070.814g3aB GO:0000022 GO:0000070 GO:0000775 GO:0000776 GO:0000922 GO:0005525 GO:0005634 GO:0005737 GO:0005813 GO:0005815 GO:0005819 GO:0005827 GO:0005856 GO:0005874 GO:0005875 GO:0005876 GO:0007049 GO:0007051 GO:0007052 GO:0007067 GO:0007275 GO:0007282 GO:0007411 GO:0008017 GO:0016325 GO:0019827 GO:0030154 GO:0030426 GO:0030723 GO:0031116 GO:0032154 GO:0035099 GO:0035371 GO:0040001 GO:0042995 GO:0045169 GO:0045172 GO:0046580 GO:0046602 GO:0048477 GO:0051225 GO:0051301 GO:0051315 GO:0090307
10.110.5974.800.080.883opbA GO:0005737 GO:0007533 GO:0008298 GO:0017022 GO:0030036
20.080.6384.100.060.863nowA GO:0007525 GO:0031034 GO:0034605 GO:0045824 GO:0050829 GO:0061077
30.070.6073.790.100.814y5jA GO:0000022 GO:0000132 GO:0000922 GO:0005813 GO:0005875 GO:0007017 GO:0007029 GO:0007067 GO:0007143 GO:0007344 GO:0007411 GO:0008017 GO:0015631 GO:0016325 GO:0031122 GO:0035371 GO:0045196 GO:0045450 GO:0048477 GO:0090063
40.070.6274.660.030.884by6A GO:0046872
50.070.5664.770.080.841b3uA GO:0000086 GO:0000159 GO:0000184 GO:0000188 GO:0000775 GO:0003823 GO:0004722 GO:0005634 GO:0005694 GO:0005737 GO:0005739 GO:0005829 GO:0006275 GO:0006355 GO:0006461 GO:0006470 GO:0006672 GO:0006915 GO:0007059 GO:0007084 GO:0007143 GO:0008380 GO:0008601 GO:0010033 GO:0015630 GO:0016020 GO:0019932 GO:0030111 GO:0030155 GO:0030308 GO:0034047 GO:0040008 GO:0042518 GO:0045595 GO:0046982 GO:0051232 GO:0051306 GO:0051754 GO:0070062 GO:0070262 GO:1903538 GO:2001241
60.070.6204.610.050.883s4wB GO:0000793 GO:0005634 GO:0005730 GO:0005737 GO:0006281 GO:0006974 GO:0007049 GO:0007129 GO:0007275 GO:0007276 GO:0010332 GO:0034599 GO:0045589 GO:0048854 GO:0050727 GO:0051090 GO:0070182 GO:0097150 GO:2000348
70.070.5774.180.090.804qmhA GO:0000022 GO:0000132 GO:0000922 GO:0005813 GO:0005875 GO:0007017 GO:0007029 GO:0007067 GO:0007143 GO:0007344 GO:0007411 GO:0008017 GO:0015631 GO:0016325 GO:0031122 GO:0035371 GO:0045196 GO:0045450 GO:0048477 GO:0090063
80.070.6004.370.050.835fu7A GO:0000122 GO:0000289 GO:0000932 GO:0004535 GO:0005615 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006351 GO:0006355 GO:0006417 GO:0006977 GO:0007275 GO:0010606 GO:0016020 GO:0017148 GO:0019904 GO:0030014 GO:0030015 GO:0030331 GO:0031047 GO:0032947 GO:0033147 GO:0035195 GO:0042974 GO:0043231 GO:0044822 GO:0048387 GO:0060213 GO:0061014 GO:0070016 GO:0090503 GO:1900153 GO:2000036
90.070.5694.840.050.844r0zA GO:0002159 GO:0003713 GO:0004871 GO:0005198 GO:0005634 GO:0005737 GO:0005912 GO:0005913 GO:0007155 GO:0007275 GO:0009792 GO:0010172 GO:0016342 GO:0016477 GO:0019901 GO:0019903 GO:0019904 GO:0030054 GO:0032880 GO:0034333 GO:0042074 GO:0044333 GO:0045294 GO:0045296 GO:0045944 GO:0051782 GO:0090138
100.070.5624.350.090.802qk1A GO:0000776 GO:0000778 GO:0005200 GO:0005737 GO:0005816 GO:0005819 GO:0005856 GO:0005874 GO:0005876 GO:0005938 GO:0007020 GO:0008017 GO:0030472
110.070.5705.350.070.903gq2A GO:0000139 GO:0005730 GO:0005737 GO:0005783 GO:0005794 GO:0005795 GO:0005829 GO:0006810 GO:0006886 GO:0006888 GO:0008565 GO:0012507 GO:0015031 GO:0016020 GO:0016192 GO:0042802 GO:0044822 GO:0045056 GO:0048193 GO:0048211 GO:0048219 GO:0048280 GO:0048471 GO:0051260 GO:0061025 GO:0090498
120.070.5414.750.100.781ialA GO:0005634 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006606 GO:0006607 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0016020 GO:0042826 GO:0044822
130.070.5284.770.070.784uaeA GO:0005634 GO:0005643 GO:0005654 GO:0005737 GO:0005829 GO:0006606 GO:0006607 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0019054 GO:0042542 GO:0070062 GO:0075733
140.070.5824.590.070.844i2wA GO:0005886 GO:0005938 GO:0009792 GO:0018991 GO:0031625 GO:0032154 GO:0040011 GO:0042802 GO:0045214
150.060.3665.750.040.604k6aA GO:0003824 GO:0004807 GO:0005737 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853
160.060.3555.310.090.561io0A GO:0005523 GO:0046872 GO:0051015 GO:0051694
170.060.3545.850.030.581aw1A GO:0003824 GO:0004807 GO:0005737 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853
180.060.3344.820.050.484wbsB GO:0000166 GO:0005524 GO:0016887 GO:0043190 GO:0055085
190.060.2715.590.080.451l6wA GO:0003824 GO:0005737 GO:0005975 GO:0006000 GO:0016829 GO:0016832 GO:0097023


Consensus prediction of GO terms
 
Molecular Function GO:0015631 GO:0035639 GO:0032550 GO:0032561
GO-Score 0.44 0.32 0.32 0.32
Biological Processes GO:0000070 GO:0097485 GO:0007409 GO:0007052 GO:0007308 GO:0030951 GO:0051231 GO:0007100 GO:1902850 GO:0008608 GO:0098727 GO:0035162 GO:0046605 GO:0031112 GO:0070925 GO:0051293 GO:0045478 GO:0016477 GO:0032273 GO:0007088 GO:0007293 GO:0008356 GO:0051058 GO:0031113 GO:0046578
GO-Score 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
Cellular Component GO:0005815 GO:0043234 GO:1990752 GO:0044463 GO:0043231 GO:0097610 GO:0045171 GO:0030427 GO:0032155 GO:0043005 GO:0005876 GO:0098687 GO:0044444
GO-Score 0.44 0.44 0.44 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32

(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.