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I-TASSER results for job id S773542

(Click on S773542_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
MAGFPLGTGGSGRDSPASPPGVHPSDASTFLYATRGGGFQLWGQPQDQHQHQHQLTHPFY
ASNLIRFATDDLPAGAAQSLAGAASSSSSRAARAAALAGGSAGTSCQDCGNQAKKDCQHQ
RCRTCCKSRGFACSTHVKSTWVPASKRRERQQQLTALAASAAATTAGAGPSRDPTKRPRA
RLAVTTPTTSSGTYYIPRTCCKTYTF

  Predicted Secondary Structure

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |      
MAGFPLGTGGSGRDSPASPPGVHPSDASTFLYATRGGGFQLWGQPQDQHQHQHQLTHPFYASNLIRFATDDLPAGAAQSLAGAASSSSSRAARAAALAGGSAGTSCQDCGNQAKKDCQHQRCRTCCKSRGFACSTHVKSTWVPASKRRERQQQLTALAASAAATTAGAGPSRDPTKRPRARLAVTTPTTSSGTYYIPRTCCKTYTF
PredictionCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSCCCCCSSSCCCCHHHCCCCCCCCCCCCCCCCHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHCCCCCCCCCCHHHHCCHHCCCCCHHHHHHHHCCCCCCCCCCCCCSSCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Conf.Score98745467876678878988778885350357348997677988434344645332333223200004677777756566665555331023331035787877077752603066755255666644787567652461401034566651234332345566777676667667885442566888888777787531122569
H:Helix; S:Strand; C:Coil

  Predicted Solvent Accessibility

Sequence                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |      
MAGFPLGTGGSGRDSPASPPGVHPSDASTFLYATRGGGFQLWGQPQDQHQHQHQLTHPFYASNLIRFATDDLPAGAAQSLAGAASSSSSRAARAAALAGGSAGTSCQDCGNQAKKDCQHQRCRTCCKSRGFACSTHVKSTWVPASKRRERQQQLTALAASAAATTAGAGPSRDPTKRPRARLAVTTPTTSSGTYYIPRTCCKTYTF
Prediction72413323135546474445444455321101236730030033365334444444344334434443444344644443444464644444444344455434304401440465043430231046361513321343314233346444444544544444444444545444434544444444446434332332344367
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
                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |      
Sec.Str
Seq		CCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSCCCCCSSSCCCCHHHCCCCCCCCCCCCCCCCHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHCCCCCCCCCCHHHHCCHHCCCCCHHHHHHHHCCCCCCCCCCCCCSSCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
MAGFPLGTGGSGRDSPASPPGVHPSDASTFLYATRGGGFQLWGQPQDQHQHQHQLTHPFYASNLIRFATDDLPAGAAQSLAGAASSSSSRAARAAALAGGSAGTSCQDCGNQAKKDCQHQRCRTCCKSRGFACSTHVKSTWVPASKRRERQQQLTALAASAAATTAGAGPSRDPTKRPRARLAVTTPTTSSGTYYIPRTCCKTYTF
14ke2A 0.12 0.18 0.93 1.67Download ---------------NIDPAARAAAAAAASKAAVTAADAAAAAATIAASAASVAAATAADDAAASIATINAASAAAKSIAAAAAMAAKDTAAAAASAAAAAVASAAKALETINVKAAYAAATTANTAAAAAAATATTAAAAAAAKATIDNAAAAKAAAVATAVSDAAATAATAAAVAAATLEAAAAKAAATAVSAAAAAAAAAIAF
28fd5A 0.09 0.23 0.96 1.03Download MSDNGPQNQRNAPRITFGGPSDSTGSNQ-----NGERS---GARSKQRRPQGLPNNTASWFTALTQHGKEDLKFPRGQGVPINTNSSPDDQIRRATRRIRGGDGKMKDLSPRVATEGALNTPKDHIGTRNPANNAAIVLQLPQGTTLPKGFYAEGSRGGSQASSRSSSRSRNSSRNSTPGSSRGTSPARMAGNGGDAALALESKMS
36z9lA 0.06 0.12 0.68 1.40Download ------------------------------------------AKEQVATDTQAVDEQQKVVDQAQTDVNQQQAVVDEKAKETNAAKVQNEKDQQAVTAAKQEQAKLEELAKNAV----------------------LEKAKTNVAEAQAIEQTSAKVLKEKQEAQKAEENTLNSLKEVLDLAKENLNQKQVALKTSTRSLSRLEN-
44nl6A 0.04 0.21 0.97 1.40Download -KNGDICETSGKPKTTPKRKPAKKNKSQKKNTAASLQWSEDGCIYPATIASIDFKRETCVVVYTGYGNREEQNLSDLLSPICEVANNIEQNAQENENESQVSTDESEN------SRSPGNKSDNIKPKSAPWNSFLPPPPPMPGPRLGPGKPGLKFNGPPPPPPPPPPHLLSCWLPPFPSGPPIIPPPPPICPDSLDDADALGSML
55araT 0.08 0.17 0.82 1.38Download GLILYLLSKEIYVITPETFSAISTIGFLVYIVKKYGASVGEFADKLNEQKIAQLEEVKQASIKQIQDAIDMEKSQQALVQKRHYLFDVQRNNIAMALEVTYRE------------------------------RLHRVYREVKNRLDYHISVQNMMRQKEQEHMINWVEKRVVQSISAQQEKETIAKCIADLKLLSKK--------
66em3K 0.07 0.18 0.99 1.37Download --AIPRERVIKAVNELIKFTSKPEEELKKDLQLIVVNNKSFTGTSKSFKLKLLNVKHSFYKPWKEASATAVKDFKVLILKDSDIKKVSEDDLFDQLDSEGIKVDEIICGKDLKTVYKAYEARNAFISQFSLILADDSIVTSLPKLMGGKAYNKVETTPISIRTHANKEFSLTTLTNNIKKVYMNQLPVKLPRGTTLNVHLGNLEWL
74nl6A 0.11 0.21 0.92 0.57Download MA---MSSGGSGGGVPEQEDSVLFRRGT-----GQSDDSDIWDDTALIKAYDKAVASFKHALKNGDICETSGKPKTTPKRKPAKKNKSQKKNTAASLQQWKVGDKCSAIWDFKRETCVVVY-------TGYGNREEQNLSDLLSPICEVANNIEQNAQENENESQVSTDESENSRSPGNKSDNIKPKSAPWNSFLPPPPPMPGPR-
88q85G 0.05 0.12 0.80 0.95Download -------------------------------------KKTLDDLTAQQKNLQDTVTISELYDVLRIISSEVQESNRTETELVGLKQNLINNKLKLMNVLETGIMYKLEILQEQLDLQLKNLEKLSQDTKEESRLNDTKLMDLQIKYENEIKPKIDKTDIFIQE-----ELISGKINKLNDEIKQLQKDFEVEVKEIEIEYSLLSGH
92mu3A 0.11 0.24 0.95 0.78Download QGGFGATGGASAGLISRVANALANTSTLRTVLRTGVSQ----QIASSVVQRAAQSLASTLGVDGNNLARFAVQAVSRLPAGSDTSAYAQAFSSALFNAGVLNASNIDTLGSRVLSA-LLNGVSSAAQGLGIN----VDSGSVQSDISSSSSFLSTSSSSASYSQASASSTSGAGYTGPSGPSTGPSGYPGPLGGGAPFGQSGFGG-
101hd4 0.26 0.12 0.21 0.69Download -------------------------------------------------------------------------------------------------------QDCPECTLQENPFFSILQCMGCCFSRAYPTPLRSKKTLVQKNV------------------------------------------------------------
(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: Neff-PPAS   2: PROSPECT2   3: Neff-PPAS   4: Neff-PPAS   5: Neff-PPAS   6: Neff-PPAS   7: FFAS-3D   8: SPARKS-X   9: SP3   10: HHSEARCH   

   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=-3.05 (Read more about C-score)
  • Estimated TM-score = 0.37±0.13
  • Estimated RMSD = 12.5±4.3Å

  • Download Model 2
  • C-score = -3.64

  • Download Model 3
  • C-score = -4.00

  • Download Model 4
  • C-score = -5.00

  • Download Model 5
  • C-score = -4.46


  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
14ke2A0.859 1.630.1200.927Download
26irdB0.725 3.320.0900.888Download
34tqlA0.672 2.690.0490.796Download
41jadA0.641 3.440.0930.820Download
58q72A10.633 4.270.0390.908Download
65owvC20.629 4.360.0900.908Download
72w6dA0.621 4.450.0440.898Download
88dk2C0.611 4.580.0640.903Download
94gnkE0.610 3.810.0350.806Download
108th8C0.606 4.220.0530.888Download

(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
10.15 9 3iqwA ZN Rep, Mult 122,125
20.08 5 2w6dB CPL Rep, Mult 110,111,112,121,122,124
30.05 3 4llhA CM5 Rep, Mult 123,127
40.03 2 4eotA Nuc.Acid Rep, Mult 39,40,44,47,48,51
50.03 2 2w6dB CPL Rep, Mult 104,105,106,107,108,109,110


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
10.0933g61A0.516 4.970.0460.816 3.6.3.44  NA
20.0913b8eA0.395 4.890.0120.621 3.6.3.9  NA
30.0913i9wA0.483 4.450.0660.694 2.7.13.3  95,102,128,129
40.0902h8nA0.314 1.330.0440.330 3.5.1.98  118,120
50.0883b8eC0.472 4.970.0510.728 3.6.3.9  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 0.120.5895 4.16 0.03 0.831f5nA GO:0060333 GO:0006184 GO:0016020 GO:0005886 GO:0005525 GO:0019221 GO:0000166 GO:0003924
2 0.110.6406 3.44 0.09 0.821jadA GO:0004435 GO:0005509 GO:0006629 GO:0016042
3 0.100.2884 0.88 0.07 0.301l2pA GO:0015078 GO:0015986 GO:0045263
4 0.100.5295 5.00 0.06 0.851y2oA GO:0007165 GO:0008093 GO:0017124 GO:0046847
5 0.100.5134 4.79 0.05 0.753kg2A GO:0043204 GO:0030672 GO:0043234 GO:0050806 GO:0030425 GO:0042734 GO:0004872 GO:0032839 GO:0030426 GO:0005783 GO:0016021 GO:0043198 GO:0014069 GO:0005886 GO:0043025 GO:0019901 GO:0016020 GO:0004971 GO:0008328 GO:0032279 GO:0045184 GO:0043197 GO:0030054 GO:0031623 GO:0005515 GO:0045211 GO:0043195 GO:0004970 GO:0045202 GO:0006811 GO:0001919 GO:0010226 GO:0051966 GO:0005216 GO:0030165 GO:0007268 GO:0032281 GO:0006810 GO:0005246 GO:0005789 GO:0060992 GO:0005234
6 0.090.5029 4.29 0.06 0.702ch7A GO:0004871 GO:0005515 GO:0006935 GO:0007165 GO:0016020
7 0.090.5005 5.25 0.08 0.832d1lA GO:0007165 GO:0008093 GO:0017124 GO:0046847
8 0.090.4984 4.92 0.05 0.791ucuA GO:0002755 GO:0005576 GO:0005886 GO:0005515 GO:0002224 GO:0009288 GO:0034142 GO:0034134 GO:0034146 GO:0035681 GO:0001539 GO:0005198 GO:0009420
9 0.090.5276 3.45 0.05 0.662d4cB GO:0005515 GO:0005737
10 0.090.5130 4.66 0.04 0.793g5uA GO:0005886 GO:0005524 GO:0042623 GO:0008559 GO:0006200 GO:0000166 GO:0015893 GO:0016787 GO:0016020 GO:0046581 GO:0016021 GO:0006810 GO:0016887 GO:0017111 GO:0042626 GO:0055085


Consensus prediction of GO terms		 
Molecular Function GO:0005525 GO:0003924 GO:0004435 GO:0005509 GO:0015078 GO:0008093 GO:0017124 GO:0019901 GO:0005246 GO:0030165
GO-Score 0.12 0.12 0.11 0.11 0.10 0.10 0.10 0.10 0.10 0.10
Biological Process GO:0006184 GO:0060333 GO:0016042 GO:0015986 GO:0046847 GO:0045184 GO:0060992 GO:0051966 GO:0001919 GO:0010226
GO-Score 0.12 0.12 0.11 0.10 0.10 0.10 0.10 0.10 0.10 0.10
Cellular Component GO:0071944
GO-Score 0.40

(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 S773542_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.