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I-TASSER results for job id Rv2744c

[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
10.06 3 3leeB MG Rep, Mult 21,24,25
20.06 3 2ri9A UUU Rep, Mult 12,13,80,84,87,91
30.04 2 4tocL FE2 Rep, Mult 187,190,191
40.04 2 3nvoB ZN Rep, Mult 168,234
50.04 2 3wmoP BCL Rep, Mult 206,207
60.02 1 5csdA ACD Rep, Mult 83,100,106,110,137,162,163,166,170,173,174,186,193
70.02 1 3nteB FE Rep, Mult 151,215
80.02 1 3wmoO CRT Rep, Mult 224,234
90.02 1 5ecfI ACD Rep, Mult 80,83,103,106,133,134,137,162,163,166,189,193
100.02 1 3u24A IMD Rep, Mult 71,74,75
110.02 1 2cqsA SO4 Rep, Mult 43,45,104
120.02 1 2w6dA CPL Rep, Mult 176,177,192,193,195,196
130.02 1 2ri8B GOL Rep, Mult 141,145,157,159
140.02 1 1fz4C CA Rep, Mult 68,70
150.02 1 2w6dB CPL Rep, Mult 175,176,177,178,179,192,193,195
160.02 1 3rdhA 3RD Rep, Mult 103,161,162,223,226
170.02 1 1gd2I III Rep, Mult 116,119,120
180.02 1 2onhA MN Rep, Mult 196,199,203
190.02 1 2zoxA PNG Rep, Mult 50,51,54,55,69
200.02 1 5dqqA CA Rep, Mult 91,159

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
10.0601crlA0.4066.660.0410.7333.1.1.3NA
20.0602vn4A0.4255.950.0610.6853.2.1.322
30.0601ug9A0.4405.740.0620.6933.2.1.70NA
40.0601gz7A0.3716.130.0410.6263.1.1.3NA
50.0601tnzL0.4145.700.0510.6442.5.1.59NA
60.0601cleA0.4026.320.0470.7073.1.1.3NA
70.0602rnpC0.4116.280.0130.7192.7.7.6NA
80.0601cb8A0.4285.440.0450.6564.2.2.5NA
90.0601gnxA0.4315.700.0360.6933.2.1.21NA
100.0601js4A0.4155.230.0810.6333.2.1.4NA
110.0601mswD0.3546.490.0390.6072.7.7.6NA
120.0602uveA0.4535.380.0530.7043.2.1.82NA
130.0601z1wA0.4334.920.0280.6303.4.11.-NA
140.0602cqsA0.4655.630.0440.7372.4.1.2070
150.0601gonA0.4345.710.0510.6893.2.1.21NA
160.0602vn7A0.4306.000.0570.6933.2.1.3NA
170.0601kktA0.4455.800.0610.7193.2.1.113NA
180.0601g87B0.4175.190.0210.6223.2.1.4NA
190.0601f1sA0.4715.520.0340.7154.2.2.1NA

(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
00.070.6154.450.050.853zkvA GO:0005737 GO:0006606 GO:0006886 GO:0007270 GO:0008139 GO:0008536 GO:0008565 GO:0031965 GO:0042331 GO:0050804
10.070.5873.880.040.772xwuB GO:0005634 GO:0005737 GO:0006606 GO:0006810 GO:0006886 GO:0008139 GO:0008536 GO:0008565 GO:0015031 GO:0031965
20.070.5974.590.060.862x1gF GO:0005737 GO:0006606 GO:0006886 GO:0007270 GO:0008139 GO:0008536 GO:0008565 GO:0031965 GO:0042331 GO:0050804
30.070.5833.920.040.773zjyE GO:0005634 GO:0005737 GO:0006606 GO:0006810 GO:0006886 GO:0008139 GO:0008536 GO:0008565 GO:0015031 GO:0031965
40.070.5183.710.060.684c0qA GO:0004872 GO:0005634 GO:0005737 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0031965 GO:0035048 GO:0042802 GO:0043231
50.070.5464.090.070.734c0qB GO:0004872 GO:0005634 GO:0005737 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0031965 GO:0035048 GO:0042802 GO:0043231
60.070.5574.080.060.735difC GO:0000055 GO:0000776 GO:0005634 GO:0005737 GO:0005816 GO:0006406 GO:0006611 GO:0006810 GO:0006886 GO:0008536 GO:0008565 GO:0015031 GO:0034501 GO:0048471
70.070.5604.230.050.774ol0B GO:0004872 GO:0005634 GO:0005737 GO:0006810 GO:0008139 GO:0008565 GO:0015031 GO:0031965 GO:0035048 GO:0042802 GO:0043231
80.070.5864.510.080.833wyfC GO:0000055 GO:0000776 GO:0005634 GO:0005737 GO:0005816 GO:0006406 GO:0006611 GO:0006810 GO:0006886 GO:0008536 GO:0008565 GO:0015031 GO:0034501 GO:0048471
90.060.3466.610.030.653a5vA
100.060.3075.920.050.495bmwB GO:0003824 GO:0004807 GO:0006094 GO:0006096 GO:0006098 GO:0008152 GO:0016853 GO:0042802
110.060.2825.650.050.452htmC GO:0003824 GO:0005737 GO:0009228 GO:0009229 GO:0016740 GO:0016783
120.060.3056.370.050.542gieA GO:0003677 GO:0004518 GO:0004519 GO:0009036 GO:0009307 GO:0016787 GO:0090305
130.060.3005.860.040.491x87A GO:0005737 GO:0006547 GO:0006548 GO:0016153 GO:0016829 GO:0019556 GO:0019557
140.060.2565.740.050.411ks4A GO:0000272 GO:0004553 GO:0005975 GO:0008152 GO:0008810 GO:0016787 GO:0016798
150.060.2556.140.060.434muzA GO:0003824 GO:0004590 GO:0006207 GO:0006221 GO:0008152 GO:0016829 GO:0016831 GO:0044205
160.060.2403.980.030.311evsA GO:0002675 GO:0005125 GO:0005147 GO:0005576 GO:0005615 GO:0005622 GO:0006955 GO:0007275 GO:0007422 GO:0008083 GO:0008283 GO:0008284 GO:0008285 GO:0009408 GO:0033138 GO:0038165 GO:0040008 GO:0042503 GO:0042506 GO:0042508 GO:0042517 GO:0043410 GO:0045835 GO:0045944 GO:0046888 GO:0048266 GO:0050731 GO:0051781 GO:2001235
170.060.2205.980.030.364gqnB GO:0016491 GO:0055114
180.060.2195.030.050.322lbmA GO:0000166 GO:0000228 GO:0000781 GO:0000784 GO:0000792 GO:0003677 GO:0003678 GO:0003682 GO:0004386 GO:0005524 GO:0005634 GO:0005694 GO:0005720 GO:0005721 GO:0006281 GO:0006306 GO:0006310 GO:0006334 GO:0006336 GO:0006338 GO:0006351 GO:0006355 GO:0006974 GO:0007283 GO:0010571 GO:0015616 GO:0016568 GO:0016605 GO:0016787 GO:0030330 GO:0030900 GO:0031297 GO:0031933 GO:0032206 GO:0032508 GO:0035064 GO:0035128 GO:0035264 GO:0042393 GO:0045944 GO:0046872 GO:0060009 GO:0070087 GO:0070198 GO:0070603 GO:0072520 GO:0072711 GO:1900112 GO:1901581 GO:1901582 GO:1904908 GO:1990707


Consensus prediction of GO terms
 
Molecular Function GO:0022892 GO:0005048 GO:0017016
GO-Score 0.58 0.58 0.48
Biological Processes GO:1902593 GO:0017038 GO:0044744
GO-Score 0.48 0.48 0.48
Cellular Component GO:0005635 GO:0031090
GO-Score 0.58 0.58

(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.