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I-TASSER results for job id S692969

(Click on S692969_results.tar.bz2 to download the tarball file including all modeling results listed on this page. Click on Annotation of I-TASSER Output to read the instructions for how to interpret the results on this page. Model results are kept on the server for 60 days, there is no way to retrieve the modeling data older than 2 months)

  Submitted Sequence in FASTA format


  Predicted Secondary Structure

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320                 340                 360                 380                 400
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H:Helix; S:Strand; C:Coil

  Predicted Solvent Accessibility

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320                 340                 360                 380                 400
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Values range from 0 (buried residue) to 9 (highly exposed residue)

   Predicted normalized B-factor

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. Click here to read more about predicted normalized B-factor)

  Top 10 threading templates used by I-TASSER

(I-TASSER modeling starts from the structure templates identified by LOMETS from the PDB library. LOMETS is a meta-server threading approach containing multiple threading programs, where each threading program can generate tens of thousands of template alignments. I-TASSER only uses the templates of the highest significance in the threading alignments, the significance of which are measured by the Z-score, i.e. the difference between the raw and average scores in the unit of standard deviation. The templates in this section are the 10 best templates selected from the LOMETS threading programs. Usually, one template of the highest Z-score is selected from each threading program, where the threading programs are sorted by the average performance in the large-scale benchmark test experiments.)

Rank PDB
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(a)All the residues are colored in black; however, those residues in template which are identical to the residue in the query sequence are highlighted in color. Coloring scheme is based on the property of amino acids, where polar are brightly coloured while non-polar residues are colored in dark shade. (more about the colors used)
(b)Rank of templates represents the top ten threading templates used by I-TASSER.
(c)Ident1 is the percentage sequence identity of the templates in the threading aligned region with the query sequence.
(d)Ident2 is the percentage sequence identity of the whole template chains with query sequence.
(e)Cov represents the coverage of the threading alignment and is equal to the number of aligned residues divided by the length of query protein.
(f)Norm. Z-score is the normalized Z-score of the threading alignments. Alignment with a Normalized Z-score >1 mean a good alignment and vice versa.
(g)Download Align. provides the 3D structure of the aligned regions of the threading templates.
(h)The top 10 alignments reported above (in order of their ranking) are from the following threading programs:
       1: FFAS-3D   2: SPARKS-X   3: HHSEARCH2   4: HHSEARCH I   5: Neff-PPAS   6: HHSEARCH   7: pGenTHREADER   8: wdPPAS   9: PROSPECT2   10: SP3   

   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 a higher value signifies a model with a higher 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.)
    (By right-click on the images, you can export image file or change the configurations, e.g. modifying the background color or stopping the spin of your models)
  • Download Model 1
  • C-score=-3.31 (Read more about C-score)
  • Estimated TM-score = 0.35±0.12
  • Estimated RMSD = 15.0±3.5Å

  • Download Model 2
  • C-score = -3.74

  • Download Model 3
  • C-score = -3.24

  • Download Model 4
  • C-score = -3.43

  • Download Model 5
  • C-score = -3.65

  Proteins structurally close to the target in the 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.)

Top 10 Identified stuctural analogs in PDB

to view
RankPDB HitTM-scoreRMSDaIDENaCovAlignment
11cmkE0.704 2.590.2720.759Download
24tnbA0.695 3.100.1810.772Download
32acxA0.694 3.220.2070.767Download
43iw4C0.690 0.670.2930.695Download
53c4wB0.685 2.880.1770.744Download
63nynA0.674 2.750.1990.730Download
72jedA0.673 1.060.2970.685Download
82i0eA0.669 0.990.2960.680Download
93a8xA0.665 1.680.2630.690Download
103cquA0.664 1.440.3210.687Download

(a)Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(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 the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

  Predicted function using COFACTOR and COACH

(This section reports biological annotations of the target protein by COFACTOR and COACH based on the I-TASSER structure prediction. While COFACTOR deduces protein functions (ligand-binding sites, EC and GO) using structure comparison and protein-protein networks, COACH is a meta-server approach that combines multiple function annotation results (on ligand-binding sites) from the COFACTOR, TM-SITE and S-SITE programs.)

  Ligand binding sites

to view
Ligand Binding Site Residues
10.85 2347 4zhxA 4O7 Rep, Mult 139,140,141,142,147,160,162,194,210,211,212,213,216,217,260,261,263,273,274
20.09 233 4z83E PEPTIDE Rep, Mult 174,217,219,220,223,258,259,260,277,289,290,291,292,293,294,295,296,321,325,326,327,330,331,332,337,338
30.02 44 3d2iA AK3 Rep, Mult 139,147,160,162,164,174,177,178,181,194,210,211,212,213,263,273,274,276
40.01 14 3aglB A03 Rep, Mult 141,142,145,147,160,164,194,211,212,213,217,219,223,259,260,263,273,277,294,321
50.00 5 3pfqA ANP Rep, Mult 160,162,210,211,212,213,274

Download the residue-specific ligand binding probability, which is estimated by SVM.
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

to view
TM-scoreRMSDaIDENaCovEC NumberActive Site Residues
10.2432bfyB0.615 2.390.6440.665  139,141,146,162,194,210,213,216,263
20.1402biyA0.659 1.640.3250.687  NA
30.1403a62A0.609 1.690.3570.633  NA
40.1361ql6A0.615 1.850.2860.645  NA
50.1321fotA0.649 1.770.3600.682  NA

 Click on the radio buttons to visualize predicted active site residues.
(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
Top 10 homologous GO templates in PDB 
RankCscoreGOTM-scoreRMSDaIDENaCovPDB HitAssociated GO Terms
1 0.250.6146 2.39 0.64 0.672bfyB GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
2 0.240.6153 1.85 0.29 0.651ql6A GO:0004672 GO:0004674 GO:0004689 GO:0005516 GO:0005524 GO:0005964 GO:0005978 GO:0006468 GO:0016772
3 0.230.6594 1.64 0.33 0.692biyA GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
4 0.230.7042 2.59 0.27 0.761cmkE GO:0005829 GO:0046777 GO:0001707 GO:0005634 GO:0005737 GO:0071374 GO:0043234 GO:0043457 GO:0016772 GO:0019901 GO:0006468 GO:0005886 GO:0016310 GO:0031594 GO:0050804 GO:0046827 GO:0005624 GO:0018105 GO:0005515 GO:0004674 GO:0005626 GO:0051966 GO:0016301 GO:0005794 GO:0032403 GO:0048471 GO:0005524 GO:0005654 GO:0005625 GO:0005952 GO:0004672 GO:0005739 GO:0051447 GO:0000166 GO:0004691 GO:0016740 GO:0004862 GO:0007243 GO:0055085 GO:0048011 GO:0000278 GO:0005975 GO:0071377 GO:0034199 GO:0007596 GO:0006112 GO:0000086 GO:0006094 GO:0006833 GO:0019433 GO:0050796 GO:0006006 GO:0007202 GO:0005813 GO:0006629
5 0.220.6731 1.06 0.30 0.682jedA GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
6 0.220.6686 0.99 0.30 0.682i0eA GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
7 0.220.6896 0.67 0.29 0.693iw4C GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
8 0.220.6600 1.58 0.33 0.693d0eA GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
9 0.210.6462 1.77 0.36 0.681fotA GO:0004672 GO:0004674 GO:0005524 GO:0006468 GO:0016772
10 0.200.6596 1.58 0.32 0.693qkmA GO:0046777 GO:0043066 GO:0006468 GO:0006954 GO:0010975 GO:0009408 GO:0019899 GO:0045944 GO:0032094 GO:0045884 GO:0005524 GO:0006810 GO:0031295 GO:0010765 GO:0032880 GO:0035556 GO:0030168 GO:0008286 GO:0005737 GO:0006412 GO:0005654 GO:0008633 GO:0001893 GO:0030030 GO:0016301 GO:0031018 GO:0048011 GO:0051091 GO:0046889 GO:0030235 GO:0034405 GO:0008643 GO:0015758 GO:0045600 GO:0046326 GO:0007399 GO:0007186 GO:0009725 GO:0030163 GO:0042640 GO:0005978 GO:0006809 GO:0005979 GO:0016070 GO:0015630 GO:0018105 GO:0048009 GO:0005515 GO:0007165 GO:0005634 GO:0005547 GO:0051000 GO:0042593 GO:0033138 GO:0050999 GO:0006469 GO:0090004 GO:0000166 GO:0007596 GO:0060709 GO:0045725 GO:0005975 GO:0060716 GO:0016740 GO:0070141 GO:0016020 GO:0004674 GO:0010907 GO:0008629 GO:0006464 GO:0005977 GO:0046209 GO:0048015 GO:0001649 GO:0045792 GO:0071363 GO:0006417 GO:0051146 GO:0005625 GO:0031659 GO:0030334 GO:0005829 GO:0016071 GO:0042802 GO:0005819 GO:0016310 GO:0016567 GO:0043536 GO:0006924 GO:0006916 GO:0043325 GO:0010748 GO:0006915 GO:0007281 GO:0005886 GO:0004672 GO:0030027 GO:0030307 GO:0032869 GO:0043491 GO:0001934 GO:0032270 GO:0031999 GO:0008637 GO:0032436 GO:0046329 GO:0045429 GO:0000060 GO:0006006 GO:0016772

Consensus prediction of GO terms
Molecular Function GO:0005524 GO:0004683 GO:0019900 GO:0030291 GO:0004690
GO-Score 0.73 0.47 0.45 0.45 0.45
Biological Process GO:0009250 GO:0005977 GO:0032147 GO:0045786 GO:0045333 GO:0071107 GO:0050804 GO:0090316 GO:0042044 GO:0007599
GO-Score 0.47 0.47 0.45 0.45 0.45 0.45 0.45 0.45 0.45 0.45
Cellular Component GO:0032991 GO:0005626 GO:0031981 GO:0045202 GO:0005815 GO:0071944
GO-Score 0.47 0.45 0.45 0.45 0.45 0.45

(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 S692969_results.tar.bz2 to download the tarball file including all modeling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
  • Wei Zheng, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. Cell Reports Methods, 1: 100014 (2021).
  • Chengxin Zhang, Peter L. Freddolino, and Yang Zhang. COFACTOR: improved protein function prediction by combining structure, sequence and protein-protein interaction information. Nucleic Acids Research, 45: W291-299 (2017).
  • Jianyi Yang, Yang Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.