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I-TASSER results for job id S804744

(Click on S804744_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
MFTTVYVASLLAAVAFASPVHHQARGFSSYSQDSAQSARNHDSQASMGPFGGHMSSSDSA
SSAVSHNSGSNMIGGGLNGFGPGSGLGFGNAGGMSASNSMSSSSRMSASNSLNAGGIGGI
GGGAGMIGGAGFGMNQQSSFSTSSAISNFQNVNSMIGQMQSMLMAGSMSQTVAQQSMYQL
AQSLQVAMTQAAGCNICFSGQGSQFASVASSTFNQFTSFMSQMQGAFGGNLGPILTPFGS
LGQTFQSFFEQASSSTSSSSSFSNMLSPNFAPVMQSIIPGVGGPLSLLG

  Predicted Secondary Structure

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |         
MFTTVYVASLLAAVAFASPVHHQARGFSSYSQDSAQSARNHDSQASMGPFGGHMSSSDSASSAVSHNSGSNMIGGGLNGFGPGSGLGFGNAGGMSASNSMSSSSRMSASNSLNAGGIGGIGGGAGMIGGAGFGMNQQSSFSTSSAISNFQNVNSMIGQMQSMLMAGSMSQTVAQQSMYQLAQSLQVAMTQAAGCNICFSGQGSQFASVASSTFNQFTSFMSQMQGAFGGNLGPILTPFGSLGQTFQSFFEQASSSTSSSSSFSNMLSPNFAPVMQSIIPGVGGPLSLLG
PredictionCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCSSSSHHHHHCCCCCHHHHHHCCHHCCCCCCCCCCCCCCCCCCHHHHHHHCCCCCCCCCHHHHCCCCCCHHHHHCCCCCCCCHHHCC
Conf.Score9304799999998876272113764224556520101235656677777678865456666665666666553566677676533454212232111111457777645654566747766665645664425544667553310102540455665404641367667744888988777676776520466762003677503210010025521222221200104665210345565755023554400244334541221376543344412665456311048
H:Helix; S:Strand; C:Coil

  Predicted Solvent Accessibility

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |         
MFTTVYVASLLAAVAFASPVHHQARGFSSYSQDSAQSARNHDSQASMGPFGGHMSSSDSASSAVSHNSGSNMIGGGLNGFGPGSGLGFGNAGGMSASNSMSSSSRMSASNSLNAGGIGGIGGGAGMIGGAGFGMNQQSSFSTSSAISNFQNVNSMIGQMQSMLMAGSMSQTVAQQSMYQLAQSLQVAMTQAAGCNICFSGQGSQFASVASSTFNQFTSFMSQMQGAFGGNLGPILTPFGSLGQTFQSFFEQASSSTSSSSSFSNMLSPNFAPVMQSIIPGVGGPLSLLG
Prediction6121010000000200132133324323334443443454444444333223433344443443334333320133343333231133333333333243233443333432343433333333333333333344444344433343243233214434332232333443134203422431343243332233324343432232123222312322332343223334323330243443333223434444433443443234313310320144033314238
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                 120                 140                 160                 180                 200                 220                 240                 260                 280
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |         
Sec.Str
Seq
CCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCSSSSHHHHHCCCCCHHHHHHCCHHCCCCCCCCCCCCCCCCCCHHHHHHHCCCCCCCCCHHHHCCCCCCHHHHHCCCCCCCCHHHCC
MFTTVYVASLLAAVAFASPVHHQARGFSSYSQDSAQSARNHDSQASMGPFGGHMSSSDSASSAVSHNSGSNMIGGGLNGFGPGSGLGFGNAGGMSASNSMSSSSRMSASNSLNAGGIGGIGGGAGMIGGAGFGMNQQSSFSTSSAISNFQNVNSMIGQMQSMLMAGSMSQTVAQQSMYQLAQSLQVAMTQAAGCNICFSGQGSQFASVASSTFNQFTSFMSQMQGAFGGNLGPILTPFGSLGQTFQSFFEQASSSTSSSSSFSNMLSPNFAPVMQSIIPGVGGPLSLLG
14nl6A 0.09 0.15 0.98 1.08Download MAMSS------GGSGGGVPEQEDSVLFRRGTGQSDDSAYDKAVASFKHALKNGDICETSGKPKTTPKRKPAKKNKSQKKNTAASLQQWKVGDKCSAIWSEDGCIYPATIASIDFKRETCVVVYTGNREEQNLSDLLSPICEVANNIEQNAQENENESQVSTDESENSRSPGNKSDNIKPKSAPWNSFLPPPPPMPGPRLGPGKPGLKFNGPPPPPPPPPPHLLSCWLPPFPSGPPIIPPPPPICPDSLDDADALGSMLISWYMSGYHTGYYMGFRQNQKEGRCSHSLN-
27wkkO 0.09 0.21 0.99 1.05Download EPTIPVDAEDLTAEFSQALGWADCPLRAFAWHPHTYKFALALLDDSIRIYTAGSPTIPTLKHRLQKDVASLAWKPMCASVLAVACQSCVLHVGCAQVLSHPGHSPVTSVCWSPKGGVLLSASPVDTA---MLVWDVPTESCIPLQRVGGGGVTFLSWSPDGSKVLAATPSSVFRVWETQKWTCERWPTLQGRCQTGCWSPDGSRLLFAVKGESVIYSLCFATVVADVSEGGEIQSMCWDPSGERLAVLLKRTRNSPIFELLPCIHGRKGETPQLFQFHPGFNKGALLSQ
37o23A 0.10 0.22 0.96 1.24Download ------------STANGANSTASGDNSTASGTNASATGENSTATGTDSTASGSNSTANGTNSTASGNNSTASGTNASATGENSTATGTDSAASGTNSTANGTNSGDNSTASGTNASATGENSTATGTASTASGSNSTANGANSTASGAGATATGENAAATGAGATATGNNASASGTSSTAGGANAIASGENSTTNGANSTASGNGSSAFGESAAAAGDGSTALGANAVASGVGSVATGAGSVASGANSSAYGTGSNATGAGSVAIGQGATASGSNSVALGTGSVASEDN
45u0p 0.21 0.16 0.26 1.47Download TLSIESFSRLSYLLEVQFNVQTACAAPEMLI--------------KMNKTADLTAILKRI------LAI-SRKKGGGGGGGGGGGGGGGG---------------------------GGGG------GG----------------------------------------------------------------------------------------------------------------------------------------------------------------
57wooD 0.08 0.14 0.85 1.11Download I----------------KPVYNRYSVSTVSSLLSKPTLSTATTNLQQSITGFSKPSPANKEDFDLDDVGRHVFMTFTDNRVTSHAFISSSDPITPSINNLKSDEISQNRNIISKVSISYGDSISQISAPYVLANNSNGRVIDKTEEVANQAESIAINAM--------------IKMVQSIKEGLSFLNVLYEESEVEGFDNQYLGFKDIISFVSLDVQ-----KDLVKLDFKDLFAPNDKTKSLIREILLSIINRNITKGASIEYT----ATALQERCGSFCSA-----
65yz0C 0.08 0.16 1.00 1.22Download -MAGTSAPGSKRRSEPPAPRPGPPPGTGHPPSKRARGFSAAAAPDPDDPFGAHGDFTADDLEEDTLASQALSQCPAAARDVSSDHKVHRLLDGMSKNPSGKNRETVPIKDNFELEVLQAQYKELKEKMKVMEEEVLIKNGEIKILRDSLHQTESVLEEQRRSHFLLERTKLQTSERANKLAAPSVSHVSPRKNPSVVIKPEACSPQFGKTSFPTKESFSANMSLPHPCQTESGYKPLVGREDSKPHSLRGDSIKQEEAQKSFVDSWRQRSNTQGSILINLLLKQPLIPG
75u0p 0.17 0.16 0.25 1.25Download SRLSYLLEVQILLFNVQTACAAPMHLIKMNKTADLTAIL----KRILAIS-----------R----KKGG--GGGGGGGGGGGGGGGGGG-GG----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
87s7bB 0.07 0.16 1.00 1.05Download DIEQLRAENQELKRKLNILTRPSGILVNDTKLDGPILQILFMNNVEKTSFNLLPQPSSIVLEEDHKVEESCAIKNNKEAFSVVGSVLYFTNFCLDKLGQPLLNENPQLSEGWEIPKYHQVFSHIVSLEGQHCFNCGSEEHQMKDCPMPNFQQRYHAEEVEERFGRTDKSLPPFIYRMRQLGYPPGWLKEAELENSGLALYDGKSVTYDLSKLVNYPGFNISTPRGIPDEWRIFGSIPMQACQQKDVFANYMSKFATGITPFEFENMAESTGMYLRIRSLLKNSPRNQQK
93jc8Q 0.07 0.18 1.00 1.13Download ARYEVLELADPPRLAVDLFGVGLATRAPRVKSGALRDVRVGAHADKVRLVLDVRGTMKDVRFEESSSGGRIVMKLSGTSGWKVDRPDPRSAVLTLDNARLPKKFERSLDTSALDTPVKMISAFSVPGAGGKVRLVVAADGAIEEKVSQSAGTLSWRLYRGKRVSFEFKDIDIQNLLRVIAEISKKNIVVADDVSGKVTIRLRNVPWDQALDLVLRTKALGKEEFGNIIRIAPDLMVNLLPVNYAVAADMAARVKDVLSERGSVTVDQRTNVLIVKDVRSNTERARSLVR
107sn7A 0.08 0.16 0.89 1.02Download ETANTAATLKDMSGFTAAAAPGGTVGVTQYTDKSAVASGADGNKVTTSADVGFGTPAAAVTYTYNKDTNSYSAASDDISSANLAAFLNPQARDTTKATVTIGGKDKSGNLTAADDGAVLYMDATGNLTKNNAGGDTQATLAKVATATGAKAATIQTDKGTFTSDGTAFDGASMSIDANTFANAV---------KNDTYTATVGAKTYSVTTGSAAADTAYMSNGVLSDTPPTYYAQADGSITTTED-----AAAGKLVYKGSDGKLTTDTT------------------
(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: Neff-PPAS   4: HHSEARCH2   5: PROSPECT2   6: Neff-PPAS   7: HHSEARCH2   8: PROSPECT2   9: Neff-PPAS   10: PROSPECT2   

   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=-3.91 (Read more about C-score)
  • Estimated TM-score = 0.29±0.09
  • Estimated RMSD = 15.8±3.2Å

  • Download Model 2
  • C-score = -3.15

  • Download Model 3
  • C-score = -3.10

  • Download Model 4
  • C-score = -5

  • Download Model 5
  • C-score = -4.79


  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
17wkkO0.890 2.340.0790.959Download
25c2vB0.749 3.440.0530.910Download
36vycA0.747 3.280.0880.896Download
45n1aA0.747 3.710.0920.927Download
57ktrB0.746 3.090.0720.882Download
61hj5A0.746 3.990.0650.948Download
75oqlA0.746 3.270.0690.882Download
86rtdA0.742 3.730.0620.924Download
97apxE0.742 3.360.0690.882Download
105wlcLO10.741 3.510.0540.889Download

(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
10.05 2 3s6lB IOD N/A 106,107,108,111
20.05 2 3gd1I PEPTIDE Rep, Mult 119,152,166,167,168,174,176,178,181,183
30.05 2 2x2mA FMT N/A 283,285,286
40.02 1 1sqj0 PEPTIDE Rep, Mult 114,135,141,142,177,178,179,180,181
50.02 1 2z2pB MHT Rep, Mult 169,170,191


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
10.0891qksB0.745 4.020.0720.952 1.7.2.1  NA
20.0811aomB0.744 3.940.0610.941 1.7.99.1 1.7.2.1  NA
30.0812ebsB0.697 4.100.0790.913 3.2.1.150  NA
40.0791ri6A0.717 3.490.0430.869 3.1.1.31  NA
50.0781jofA0.704 3.740.0380.879 5.5.1.5  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 0.090.7324 3.40 0.06 0.893acpA GO:0003674 GO:0006511 GO:0005829 GO:0070682 GO:0005634 GO:0005515 GO:0000502 GO:0005737
2 0.080.7306 3.32 0.08 0.881b9xA GO:0050909 GO:0006184 GO:0007200 GO:0007186 GO:0007165 GO:0005834 GO:0003924 GO:0005515 GO:0004871 GO:0008283 GO:0001750 GO:0007596 GO:0007213 GO:0006112 GO:0031702 GO:0001664 GO:0005886 GO:0007265 GO:0030168 GO:0007204 GO:0007268 GO:0071377 GO:0051020
3 0.080.7350 3.28 0.07 0.883iz6A GO:0005515
4 0.080.7443 3.94 0.06 0.941aomB GO:0006810 GO:0042597 GO:0046872 GO:0050418 GO:0050421 GO:0016491 GO:0055114 GO:0022900 GO:0005506 GO:0005515 GO:0009055 GO:0020037
5 0.080.7324 3.50 0.08 0.903fm0A GO:0071817 GO:0006357 GO:0005515 GO:0007059 GO:0016226 GO:0008284
6 0.080.7267 3.53 0.04 0.893mkqA GO:0005198 GO:0005515 GO:0006886 GO:0016192 GO:0030117
7 0.080.7332 3.63 0.05 0.913cfvB GO:0005634 GO:0006260 GO:0006334 GO:0035098 GO:0030308 GO:0016568 GO:0007275 GO:0016581 GO:0005654 GO:0006351 GO:0008283 GO:0070370 GO:0034080 GO:0006355 GO:0005515
8 0.080.7240 3.52 0.03 0.892ybaA GO:0005634 GO:0016584 GO:0042393 GO:0007346 GO:0046976 GO:0006334 GO:0031497 GO:0006355 GO:0035098 GO:0070734 GO:0006281 GO:0016571 GO:0006351 GO:0035097 GO:0016573 GO:0042054 GO:0042826 GO:0000910 GO:0005515 GO:0016568 GO:0070822 GO:0006342 GO:0033186 GO:0035035 GO:0016590 GO:0046974 GO:0007517 GO:0005700 GO:0005667 GO:0000122 GO:0042766 GO:0048666 GO:0007307 GO:0031523 GO:0048813 GO:0016589 GO:0051567
9 0.080.7266 3.33 0.09 0.881u2vC GO:0005856 GO:0003779 GO:0005737 GO:0005515 GO:0030833
10 0.080.7248 3.58 0.05 0.892aq5A GO:0005515


Consensus prediction of GO terms
 
Molecular Function GO:0005515
GO-Score 0.35
Biological Process GO:0006511 GO:0070682 GO:0071377 GO:0007213 GO:0007268 GO:0050909 GO:0006184 GO:0007265 GO:0030168 GO:0006112
GO-Score 0.09 0.09 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
Cellular Component GO:0005634 GO:0005829 GO:0000502 GO:0005834 GO:0001750 GO:0042597 GO:0071817
GO-Score 0.09 0.09 0.09 0.08 0.08 0.08 0.08

(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 S804744_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.