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I-TASSER results for job id S804517

(Click on S804517_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

>protein
MWDPLLNEFPESVHGFRCMLAIKYLQSVEETYEPNTLGHDLIRDLISVVRARDYVEATRR
YNHFHARLEGSPKAELRQPIQQPCCCPHCPRHKQATIMDVQAHVPKAQNIQNVSKP

  Predicted Secondary Structure

Sequence                  20                  40                  60                  80                 100
                   |                   |                   |                   |                   |                
MWDPLLNEFPESVHGFRCMLAIKYLQSVEETYEPNTLGHDLIRDLISVVRARDYVEATRRYNHFHARLEGSPKAELRQPIQQPCCCPHCPRHKQATIMDVQAHVPKAQNIQNVSKP
PredictionCCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score96532255887654301538999999702554987621999999999974201787766675512110468877703888998779989776655667867774213547667797
H:Helix; S:Strand; C:Coil

  Predicted Solvent Accessibility

Sequence                  20                  40                  60                  80                 100
                   |                   |                   |                   |                   |                
MWDPLLNEFPESVHGFRCMLAIKYLQSVEETYEPNTLGHDLIRDLISVVRARDYVEATRRYNHFHARLEGSPKAELRQPIQQPCCCPHCPRHKQATIMDVQAHVPKAQNIQNVSKP
Prediction74332346137332012002103103214751433320241033001002144234133414302431443543414423444030230243455763645443652653653668
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
Hit		Iden1Iden2CovNorm.
Z-score		Download
Align.		                   20                  40                  60                  80                 100
                   |                   |                   |                   |                   |                
Sec.Str
Seq		CCCCCCCCCCCCCCCHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MWDPLLNEFPESVHGFRCMLAIKYLQSVEETYEPNTLGHDLIRDLISVVRARDYVEATRRYNHFHARLEGSPKAELRQPIQQPCCCPHCPRHKQATIMDVQAHVPKAQNIQNVSKP
14ui9X 0.14 0.16 0.91 0.79Download VIDHVRDMAAAGLHSNVRLLSSLLLTLSNNNFSPPQKYQLLVYHADSLFHDKEYRNAVSKYTMALQQKKAPSEIEVKYKLAE-CY--------TVLKQDKDA-IAILDGIPSRQR-
27w7gB 0.11 0.15 0.90 0.70Download VLKAVYLVLNHDISSRICDVALNIVECLVPCVEPVSNHRLALTMLIKIVKSLQ--VFRENAQNCLTKLYKLDKIQFRQTMRDYVNKDSLNNVVDFLHALLGFCMEP----------
32mgxA 0.13 0.18 0.97 0.83Download VLRPLLEDCRGHTRKQVCDDISRRLALLQEQWAGGKLSIPVKKRMALLVQEHRWDAADDIHRSLMVDHEVSQMVGVKRLIAEKRSLFSEEAANEEKS---AATAEKNHTIPGFQQA
45dseA 0.21 0.22 0.53 1.10Download -----------------GDIALLYLQEIERV-LGFFLETGLQRAHVLYFKNGNLTRGVGRFRELLRAVETRTTQNLRMTI------------------------------------
55u0pG 0.09 0.18 0.98 0.83Download --LIKIPRRAYELRFLSRSLMLNFLELLGIMAKAPEQFPSKVENIRVLLLNLHHLINDYRPHQSRESLIMLLEKQLKHEESQVELLRTHNKYKSLDFNMEKEGDVIQQLKSSIKKP
62ygrA 0.18 0.15 0.56 0.57Download ---------------------------STNRNPRSTVGYDYLRLLYARAGTPD---LEPRSFSFNSP---------------YGACPDC-----S-GLGIRKEVDPELVVPDPDRT
75hynA 0.19 0.21 0.96 0.34Download FIEELIKNYDGKVHGEIFVELVNALGQYNESRPPRS---DKIFEAISSMFPDTAEELKEKYKELTEPPECTP--NIDGPNAKSVFCRRCDCFLHPFHATPNTYKRKNTETALDNKP
85waqA 0.15 0.15 0.68 0.44Download AFAELVQRFPNSKYAADATAAANRAKKIIGSYQNTRYVEESLAILLAYKKLDKPQLAADTRRVLETNFPKSPFLHAWQP-------------------------------------
97driA 0.10 0.18 0.91 0.67Download L-----PGLEASAMTDTVKLCLAFLNSLKHTADEGEAREKRVAEFEKAIK-----AITAFTVFWRATRRGTGNIAVMAGADSLTGIGPLARQWAEPDATKPDPDVDAEPKGKGGVP
107b2iA 0.21 0.19 0.72 0.51Download ----------------------RLICGVDEVLECIERGVDLFESFFPYQVTERGCALTFTFDSFEINLKEKKYQEDFDPLVRGCSCYCCKNHTRAYI----HHLLMTNEL------
(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: MUSTER   2: SPARKS-X   3: SP3   4: HHSEARCH   5: Neff-PPAS   6: HHSEARCH2   7: pGenTHREADER   8: HHSEARCH I   9: PROSPECT2   10: FFAS03   

   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=-3.75 (Read more about C-score)
  • Estimated TM-score = 0.31±0.10
  • Estimated RMSD = 12.9±4.2Å

  • Download Model 2
  • C-score = -3.66

  • Download Model 3
  • C-score = -4.00

  • Download Model 4
  • C-score = -4.52

  • Download Model 5
  • C-score = -4.62


  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

Click
to view		RankPDB HitTM-scoreRMSDaIDENaCovAlignment
16tc0C0.639 3.980.0600.966Download
23j7jC0.638 3.480.0800.974Download
35nl2A0.629 3.420.0520.940Download
45u1sA10.625 2.820.0340.828Download
56qp6A20.625 3.310.0870.931Download
65yfpB0.623 3.700.1160.957Download
75yz0A0.623 3.510.0610.940Download
87w7gB70.621 3.720.0450.922Download
96fvbA0.621 3.640.0610.966Download
107sx3E20.620 3.590.0460.914Download

(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


Click
to view		RankC-scoreCluster
size		 PDB
Hit		 Lig
Name		 Download
Complex		 Ligand Binding Site Residues
10.17 7 2f5nA ZN N/A 84,85,86,89
20.05 2 1ci7A UMP N/A 59,60
30.05 2 3BU8A 3BU8A00 Rep, Mult 8,13,14,15,16,20,53,56
40.05 2 1f59A PEPTIDE Rep, Mult 39,42,43,46,47,76
50.05 2 3t6aC POG Rep, Mult 60,64


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


Click
to view		RankCscoreECPDB
Hit		TM-scoreRMSDaIDENaCovEC NumberActive Site Residues
10.0782a4zA0.602 3.550.0570.897 2.7.1.153  22,46,104
20.0772rd0A0.592 3.790.0740.931 2.7.1.153  NA
30.0752qnoA0.581 4.180.0180.974 3.2.1.4  NA
40.0722x38A0.586 3.530.0660.897 2.7.1.153  NA
50.0713c5wA0.564 3.020.0360.793 3.1.3.16  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 0.080.5946 3.77 0.08 0.933hhmA GO:0048015 GO:0043491 GO:0043560 GO:0005515 GO:0046934 GO:0030168 GO:0016310 GO:0006916 GO:0016740 GO:0007596 GO:0005829 GO:0031295 GO:0008286 GO:0048011 GO:0006006 GO:0030027 GO:0000166 GO:0005942 GO:0050900 GO:0016301 GO:0040014 GO:0008543 GO:0005524 GO:0050852 GO:0007173 GO:0006468 GO:0016303 GO:0043066 GO:0004428 GO:0005488 GO:0007165 GO:0016772 GO:0016773 GO:0046854
2 0.080.5919 3.79 0.07 0.932rd0A GO:0043491 GO:0048015 GO:0005515 GO:0046934 GO:0030168 GO:0016310 GO:0006916 GO:0016740 GO:0007596 GO:0005829 GO:0031295 GO:0008286 GO:0048011 GO:0006006 GO:0030027 GO:0000166 GO:0005942 GO:0050900 GO:0016301 GO:0040014 GO:0008543 GO:0005524 GO:0050852 GO:0007173 GO:0006468 GO:0016303 GO:0043066 GO:0043560 GO:0004428 GO:0005488 GO:0007165 GO:0016772 GO:0016773 GO:0046854
3 0.080.6016 3.31 0.08 0.881he8A GO:0004428 GO:0005488 GO:0005515 GO:0005942 GO:0016303 GO:0016772 GO:0016773 GO:0046854 GO:0048015
4 0.080.6085 3.41 0.09 0.913apfA GO:0004428 GO:0005488 GO:0005515 GO:0005942 GO:0016303 GO:0016772 GO:0016773 GO:0046854 GO:0048015
5 0.070.6028 3.74 0.05 0.921e7uA GO:0004428 GO:0005488 GO:0005515 GO:0005942 GO:0016303 GO:0016772 GO:0016773 GO:0046854 GO:0048015
6 0.070.5992 3.16 0.05 0.843lkuE GO:0016192 GO:0005515 GO:0045048 GO:0003674 GO:0005737 GO:0072380 GO:0006810 GO:0006620
7 0.070.6013 3.32 0.06 0.903lpzA GO:0005488
8 0.070.6037 3.80 0.06 0.913iqjA GO:0043154 GO:0005737 GO:0008426 GO:0008630 GO:0043616 GO:0008285 GO:0008283 GO:0005615 GO:0007165 GO:0005576 GO:0000079 GO:0006469 GO:0030307 GO:0005515 GO:0001836 GO:0006915 GO:0043588 GO:0030216 GO:0005634 GO:0019904 GO:0051726
9 0.070.4970 3.58 0.03 0.762bq0B GO:0016070 GO:0008633 GO:0005813 GO:0042470 GO:0007411 GO:0007265 GO:0005737 GO:0051219 GO:0051220 GO:0007173 GO:0051291 GO:0016071 GO:0008629 GO:0006915 GO:0043234 GO:0005829 GO:0008286 GO:0003714 GO:0019899 GO:0006605 GO:0005634 GO:0048011 GO:0005515 GO:0050815 GO:0007264 GO:0043085 GO:0032403 GO:0000165 GO:0000186 GO:0019904 GO:0005730 GO:0042826 GO:0048471 GO:0008022 GO:0017053 GO:0035308
10 0.070.6071 3.75 0.09 0.912br9A GO:0005737 GO:0006605 GO:0005622 GO:0005739 GO:0000278 GO:0048011 GO:0032403 GO:0019904 GO:0001764 GO:0021987 GO:0033267 GO:0035308 GO:0050815 GO:0006915 GO:0008624 GO:0042470 GO:0051219 GO:0044419 GO:0000086 GO:0042826 GO:0005871 GO:0005515 GO:0035556 GO:0019899 GO:0005829 GO:0021766


Consensus prediction of GO terms		 
Molecular Function GO:0016303 GO:0005515
GO-Score 0.33 0.33
Biological Process GO:0048015 GO:0046854
GO-Score 0.33 0.33
Cellular Component GO:0005942
GO-Score 0.33

(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 S804517_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.