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I-TASSER results for job id Rv2700

[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
10.10 5 1mz9E VDY Rep, Mult 29,33,36
20.06 3 2a69O MG Rep, Mult 116,117,197,198
30.06 3 1mz9B VDY Rep, Mult 33,36,40
40.04 2 2dqsA PTY Rep, Mult 102,106,113,123
50.02 1 3ar3A PTY Rep, Mult 108,111,115
60.02 1 1c6mA KR Rep, Mult 105,106,124,174
70.02 1 3ij4A CS Rep, Mult 177,178,180
80.02 1 2uwfA CA Rep, Mult 90,160
90.02 1 3namA NA Rep, Mult 152,153,156,157,159,160
100.02 1 3bwxA CA Rep, Mult 85,98
110.02 1 2agvA BHQ Rep, Mult 93,115,148,149,154,155
120.02 1 3fpsA CZA Rep, Mult 93,109,112,113,150
130.02 1 2wtfB CA Rep, Mult 91,168
140.02 1 3b04D MG Rep, Mult 94,97
150.02 1 2b0qA MG Rep, Mult 164,178
160.02 1 1ztzA III Rep, Mult 114,116
170.02 1 1l6l7 BOG Rep, Mult 28,32

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
10.0602qytA0.3324.680.0880.4951.1.1.169NA
20.0603degC0.3335.510.0620.5323.6.5.1NA
30.0602cseW0.3506.000.0530.6303.6.4.13NA
40.0602c9aA0.2225.480.0620.3843.1.3.4896
50.0601korD0.3824.960.0660.5796.3.4.598,100,134
60.0602zxqA0.3615.750.0430.6203.2.1.97100,104
70.0603b8eA0.4345.380.0630.7043.6.3.9NA
80.0601mo7A0.2446.140.0700.4543.6.3.93,107,140
90.0603g61A0.3545.930.0430.6203.6.3.44151
100.0602v5yA0.3315.320.0330.5513.1.3.4893,170,174
110.0603bg3A0.3255.570.0720.5516.4.1.1NA
120.0601j1zA0.3844.980.0670.5796.3.4.5172
130.0601k92A0.3745.330.0730.5936.3.4.5NA
140.0602qf7B0.2896.080.0340.5376.4.1.1NA
150.0601hn0A0.3436.250.0230.6304.2.2.20128
160.0601k1xA0.2835.990.0450.5232.4.1.25103,176
170.0601g0dA0.3335.870.0560.5932.3.2.13NA
180.0601qwlA0.3295.890.0660.5741.11.1.6NA
190.0603kvnX0.3355.620.0420.5693.1.1.196

(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
00.180.5021.540.160.532m5yA GO:0016020 GO:0016021
10.060.3995.570.040.672rfoA GO:0000055 GO:0005634 GO:0005643 GO:0006606 GO:0006810 GO:0006999 GO:0015031 GO:0016020 GO:0016973 GO:0017056 GO:0031965 GO:0044612 GO:0044615 GO:0051028 GO:0051292
20.060.3186.000.060.591mhsA GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0043231 GO:0046872 GO:0051453 GO:1902600
30.060.4315.950.050.775hb2C GO:0005634 GO:0005643 GO:0006810 GO:0015031 GO:0016020 GO:0031965 GO:0051028
40.060.4195.250.020.685ijnC GO:0002230 GO:0005634 GO:0005635 GO:0005643 GO:0006406 GO:0006409 GO:0006606 GO:0006810 GO:0007077 GO:0010827 GO:0015031 GO:0016020 GO:0016032 GO:0016925 GO:0016973 GO:0017056 GO:0019083 GO:0031047 GO:0031965 GO:0034399 GO:0051028 GO:0051292 GO:0075733 GO:0098779 GO:0098792 GO:1900034
50.060.4155.280.040.672qx5A GO:0000055 GO:0005634 GO:0005643 GO:0006606 GO:0006810 GO:0006999 GO:0015031 GO:0016020 GO:0016973 GO:0017056 GO:0031965 GO:0044612 GO:0044615 GO:0051028 GO:0051292
60.060.3015.540.060.512xsnD GO:0001666 GO:0001963 GO:0001975 GO:0003007 GO:0004497 GO:0004511 GO:0005506 GO:0005634 GO:0005737 GO:0005739 GO:0005790 GO:0005829 GO:0006585 GO:0006631 GO:0006665 GO:0007507 GO:0007601 GO:0007605 GO:0007612 GO:0007613 GO:0007617 GO:0007626 GO:0008016 GO:0008021 GO:0008198 GO:0008199 GO:0009072 GO:0009414 GO:0009416 GO:0009635 GO:0009651 GO:0009653 GO:0009887 GO:0009898 GO:0010038 GO:0010043 GO:0010259 GO:0014070 GO:0014823 GO:0015842 GO:0016137 GO:0016491 GO:0016597 GO:0016714 GO:0017085 GO:0018963 GO:0019825 GO:0019899 GO:0019904 GO:0021987 GO:0030424 GO:0030425 GO:0030659 GO:0031410 GO:0031667 GO:0032355 GO:0032496 GO:0033076 GO:0033162 GO:0034617 GO:0035094 GO:0035176 GO:0035240 GO:0035690 GO:0035900 GO:0035902 GO:0042136 GO:0042214 GO:0042416 GO:0042418 GO:0042421 GO:0042423 GO:0042462 GO:0042493 GO:0042745 GO:0042755 GO:0043005 GO:0043025 GO:0043195 GO:0043204 GO:0043434 GO:0043473 GO:0045471 GO:0045472 GO:0046684 GO:0046872 GO:0048545 GO:0048596 GO:0050890 GO:0051412 GO:0051602 GO:0052314 GO:0055114 GO:0070848 GO:0071287 GO:0071312 GO:0071316 GO:0071333 GO:0071363
70.060.3226.090.040.563ixzA GO:0000166 GO:0000287 GO:0005391 GO:0005524 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0008900 GO:0010107 GO:0010248 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0036376 GO:0043231 GO:0046872
80.060.2904.610.040.434oetA GO:0043190 GO:0055085
90.060.4345.380.060.703b8eA GO:0000166 GO:0002028 GO:0005391 GO:0005524 GO:0005886 GO:0005890 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0010107 GO:0010248 GO:0015991 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0030955 GO:0031402 GO:0036376 GO:0042383 GO:0043231 GO:0046872 GO:0051117 GO:0086009 GO:0090662 GO:1990573
100.060.2685.680.080.464lemC GO:0000166 GO:0003842 GO:0004029 GO:0006537 GO:0006561 GO:0008152 GO:0016491 GO:0016620 GO:0040007 GO:0055114
110.060.2516.130.050.473oaaD GO:0000166 GO:0005524 GO:0005886 GO:0006754 GO:0006810 GO:0006811 GO:0015986 GO:0015991 GO:0015992 GO:0016020 GO:0016787 GO:0016820 GO:0033178 GO:0042777 GO:0045261 GO:0046034 GO:0046933 GO:0046961
120.060.3165.610.070.533j09A GO:0000166 GO:0005507 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
130.060.2625.330.030.431nrwA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
140.060.2835.480.070.484umvA GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
150.060.2455.750.050.433skxA GO:0000166 GO:0004008 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0046872 GO:0060003 GO:0098655
160.060.2615.240.030.424dwoA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
170.060.2465.100.010.382rarA GO:0005737 GO:0016311 GO:0016787 GO:0016791 GO:0044283 GO:0046872
180.060.3085.810.040.543b8cA GO:0000166 GO:0000287 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0046872 GO:0051453


Consensus prediction of GO terms
 
Molecular Function GO:0017056 GO:0008553 GO:0046872 GO:0005524
GO-Score 0.12 0.06 0.06 0.06
Biological Processes GO:0045184 GO:0050658
GO-Score 0.36 0.36
Cellular Component GO:0031224 GO:0005635 GO:0031090
GO-Score 0.38 0.36 0.36

(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.