D-I-TASSER Q9Y4E8-D3

D-I-TASSER results for Q9Y4E8-D3

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>Q9Y4E8 (395 residues)
EPGRNNEQPGLCGLSNLGNTCFMNSAIQCLSNTPPLTEYFLNDKYQEELNFDNPLGMRGE
IAKSYAELIKQMWSGKFSYVTPRAFKTQVGRFAPQFSGYQQQDCQELLAFLLDGLHEDLN
RIRKKPYIQLKDADGRPDKVVAEEAWENHLKRNDSIIVDIFHGLFKSTLVCPECAKISVT
FDPFCYLTLPLPMKKKKPFVKLKDCIELFTTKEKLGAEDPWYCPNCKEHQQATKKLDLWS
LPPVLVVHLKRFSYSRYMRDKLDTLVDFPINDLDMSEFLINPNAGPCRYNLIAVSNHYGG
MGGGHYTAFAKNKDDGKWYYFDDSSVSTASEDQIVSKAAYVLFYQRQDTFSGTGFFPLDR
ETKGASAATGIPLESDEDSNDNDNDIENENCMHTN

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| EPGRNNEQPGLCGLSNLGNTCFMNSAIQCLSNTPPLTEYFLNDKYQEELNFDNPLGMRGEIAKSYAELIKQMWSGKFSYVTPRAFKTQVGRFAPQFSGYQQQDCQELLAFLLDGLHEDLNRIRKKPYIQLKDADGRPDKVVAEEAWENHLKRNDSIIVDIFHGLFKSTLVCPECAKISVTFDPFCYLTLPLPMKKKKPFVKLKDCIELFTTKEKLGAEDPWYCPNCKEHQQATKKLDLWSLPPVLVVHLKRFSYSRYMRDKLDTLVDFPINDLDMSEFLINPNAGPCRYNLIAVSNHYGGMGGGHYTAFAKNKDDGKWYYFDDSSVSTASEDQIVSKAAYVLFYQRQDTFSGTGFFPLDRETKGASAATGIPLESDEDSNDNDNDIENENCMHTN
Prediction	CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHCCHHHHHHHHHCCCHHHCCCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCHHHCCSSSSSSSSSCCCCCSSSSSCCCSSCCCCCCCCCCCCCCCHHHHHHHCCCCSSSCCCCCSSCCCCCCCSSSSSSSSSSCCCCSSSSSSSCCCCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCSSSSSSSSSSCCCCCCCSSSSSSSSCCCCSSSSSCCCSSSSCCHHHHCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	99888998985455169972789999999971979999886354211114688877415999999999999972899833879999999987785188877789999999999999998610268865543346886124333333202345664212313709999999678997540036750012365345555443288898752763364477763157778603279987972289859999605323688777698068578744678666677789982599999997416899953899999289994999338735776889803778369999996488776666544445677766678754311134552102478775689
	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 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| EPGRNNEQPGLCGLSNLGNTCFMNSAIQCLSNTPPLTEYFLNDKYQEELNFDNPLGMRGEIAKSYAELIKQMWSGKFSYVTPRAFKTQVGRFAPQFSGYQQQDCQELLAFLLDGLHEDLNRIRKKPYIQLKDADGRPDKVVAEEAWENHLKRNDSIIVDIFHGLFKSTLVCPECAKISVTFDPFCYLTLPLPMKKKKPFVKLKDCIELFTTKEKLGAEDPWYCPNCKEHQQATKKLDLWSLPPVLVVHLKRFSYSRYMRDKLDTLVDFPINDLDMSEFLINPNAGPCRYNLIAVSNHYGGMGGGHYTAFAKNKDDGKWYYFDDSSVSTASEDQIVSKAAYVLFYQRQDTFSGTGFFPLDRETKGASAATGIPLESDEDSNDNDNDIENENCMHTN
Prediction	84546554110000302100000000000000000001010234022324452422220100410140033034564320203200400231054044252200000011002101520462353443445533444343324222343354241102300202120302035164413331110101032222322222002200330045130445130215624531503130303400400000000022233242104422412022010240224265431201010001011123100000001147532001011330450456403373000000113334665544534564554544554545455545644653576634468
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of DeepPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320                 340                 360                 380

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHCCHHHHHHHHHCCCHHHCCCCCCCCCHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCHHHCCSSSSSSSSSCCCCCSSSSSCCCSSCCCCCCCCCCCCCCCHHHHHHHCCCCSSSCCCCCSSCCCCCCCSSSSSSSSSSCCCCSSSSSSSCCCCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCSSSSSSSSSSCCCCCCCSSSSSSSSCCCCSSSSSCCCSSSSCCHHHHCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
EPGRNNEQPGLCGLSNLGNTCFMNSAIQCLSNTPPLTEYFLNDKYQEELNFDNPLGMRGEIAKSYAELIKQMWSGKFSYVTPRAFKTQVGRFAPQFSGYQQQDCQELLAFLLDGLHEDLNRIRKKPYIQLKDADGRPDKVVAEEAWENHLKRNDSIIVDIFHGLFKSTLVCPECAKISVTFDPFCYLTLPLPMKKKKPFVKLKDCIELFTTKEKLGAEDPWYCPNCKEHQQATKKLDLWSLPPVLVVHLKRFSYSRYMRDKLDTLVDFPINDLDMSEFLINPNAGPCRYNLIAVSNHYGGMGGGHYTAFAKNKDDGKWYYFDDSSVSTASEDQIVSKAAYVLFYQRQDTFSGTGFFPLDRETKGASAATGIPLESDEDSNDNDNDIENENCMHTN

2ibiA

0.43

0.37

10.76

1.33

DEthreader

-------AQGLAGLRNLGNTCFMNSILQCLSNTRELRDYCLQRLYMRDLHHGS--NAHTALVEEFAKLIQTIWTSSNDVVSPSEFKTQIQRYAPRFVGYNQQDAQEFLRFLLDGLHNEVN-RVTLRPKNPENLDHLPDDEKGRQMWRKYLEREDSRIGDLFVGQLKSSLTCTDCGYCSTVFDPFWDLSLPIA--KRGPEVTLMDCMRLFTKEDVLDGDAAPTCCRCRGRKRCIKKFSIQRFPKILVLHLKRFSESRIRTSKLTTFVNFPLRDLDLREFASEN-T-HAVYNLYAVSNHSGTTMGGHYTAYCRSPGTGEWHTFNDSSVTPMSSSQVRTSDAYLLFYELAS-----------------------------------------------

2y6eA

0.79

0.67

19.03

3.86

SPARKS-K

------IQPGLCGLGNLGNT-FMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLPLT-----VALRDCIELFTTMETLGED-PWYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRDD----------------------------------------------

2y6eA

0.80

0.68

19.17

1.42

MapAlign

------IQPGLCGLGNLGNT-FMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLP-----LTVALRDCIELFTTMETLG-EDPWYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRD-----------------------------------------------

2y6eA

0.79

0.68

19.10

0.92

CEthreader

------IQPGLCGLGNLGNT-FMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLP-----LTVALRDCIELFTTMETLGE-DPWYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRDD----------------------------------------------

2y6eA

0.79

0.67

19.03

2.68

MUSTER

------IQPGLCGLGNLGNT-FMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLPLT-----VALRDCIELFTTMETLGED-PWYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRDD----------------------------------------------

2y6eA

0.79

0.68

19.10

2.17

HHsearch

------IQPGLCGLGNLGNT-FMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLPLT-----VALRDCIELFTTMETLGE-DPWYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRDD----------------------------------------------

2y6eA

0.79

0.67

18.89

3.54

FFAS-3D

-------QPGLCGLGNLGN-TFMNSALQCLSNTAPLTDYFLKDEYEAEINRDNPLGMKGEIAEAYAELIKQMWSGRDAHVAPRMFKTQVGRFAPQFSGYQQQDSQELLAFLLDGLHEDLNRVKKKPYLELKDANGRPDAVVAKEAWENHRLRNDSVIVDTFHGLFKSTLVCPECAKVSVTFDPFCYLTLPLP-----LTVALRDCIELFTTMETLGEDP-WYCPNCKKHQQATKKFDLWSLPKILVVHLKRFSYNRYWRDKLDTVVEFPIRGLNMSEFVCNLSARPYVYDLIAVSNHYGAMGVGHYTAYAKNKLNGKWYYFDDSNVSLASEDQIVTKAAYVLFYQRRDD----------------------------------------------

2ibiA

0.32

0.27

8.09

1.63

EigenThreader

-----AQGLAGLRNLGN--TCFMNSILQCLSNTRELRDYCLQRLYMRDLHHGS--NAHTALVEEFAKLIQTIWTSSDVVSPSEFKTQIQRYA-PRFVGYNQQDAQEFLRFLLDGLHNEV-NRVTLRPKNPENLDHLPDDEKGRQMWRKYLEREDSRIGDLFVGQLKSSLTCTDCGYCSTVFDPFDLSLPIAKRG--PEVTLMDCMRLFTKEDVLDGD-AAPTCCRCRGRKRCIKKFSIQRFPKILVLHLKRFSESR--IRTSKLTTFVNFPLRDLDLREFASENTHAVYNLYAVSNHSGTTMGGHYTAYCRSPGTGEWHTFNDSSVTPMSSSQVRTSDAYLLFYELAS-----------------------------------------------

6crnA

0.99

0.86

24.11

3.47

CNFpred

--GRNNEQPGLCGLSNLGNTCFMNSAIQCLSNTPPLTEYFLNDKYQEELNFDNPLGMRGEIAKSYAELIKQMWSGKFSYVTPRAFKTQVGRFAPQFSGYQQQDCQELLAFLLDGLHEDLNRIRKKPYIQLKDADGRPDKVVAEEAWENHLKRNDSIIVDIFHGLFKSTLVCPECAKISVTFDPFCYLTLPLPMP-KKPFVKLKDCIELFTTKEKL----PWYCPNCKEHQQATKKLDLWSLPPVLVVHLKRFSYSRYMRDKLDTLVDFPINDLDMSEFLINPNAGPCRYNLIAVSNHYGGMGGGHYTAFAKNKDDGKWYYFDDSSVSTASEDQIVSKAAYVLFYQRQDSS---------------------------------------------

6dgfA

0.44

0.37

10.81

1.33

DEthreader

-------AQGLAGLRNLGNTCFMNSILQCLSNTRELRDYCLQRLYMRDLHHGSNAH--TALVEEFAKLIQTIWTSSPDVVSPSEFKTQIQRYAPRFVGYNQQDAQEFLRFLLDGLHNEVN--R-V--------DHLPDDEKGRQMWRKYLEREDSRIGDLFVGQLKSSLTCTDCGYCSTVFDPFWDLSLPIA--K-YPEVTLMDCMRLFTKEDVLDGDEKPTCCRCRGRKRCIKKFSIQRFPKILVLHLKRFSESRIRTSKLTTFVNFPLRDLDLREFASEN-TNHAVYNLYAVSNHSGTTMGGHYTAYCRSPGTGEWHTFNDSSVTPMSSSQVRTSDAYLLFYELAS-P---PSRM--------------------------------------

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7689

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of DeepPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	2y6eA	0.82	1.58	0.798	0.851	model1_2y6eA.pdb.gz
2	2ibiA	0.79	2.07	0.440	0.846	model1_2ibiA.pdb.gz
3	2gfoA	0.77	2.40	0.483	0.838	model1_2gfoA.pdb.gz
4	3i3tC	0.73	2.11	0.420	0.777	model1_3i3tC.pdb.gz
5	5jtvA	0.70	3.29	0.237	0.787	model1_5jtvA.pdb.gz
6	2f1zB	0.69	3.22	0.241	0.785	model1_2f1zB.pdb.gz
7	6h4hA	0.69	3.26	0.208	0.785	model1_6h4hA.pdb.gz
8	5txkA	0.69	2.57	0.286	0.754	model1_5txkA.pdb.gz
9	6tbmQ	0.69	3.55	0.327	0.787	model1_6tbmQ.pdb.gz
10	5ohpA	0.68	2.66	0.286	0.752	model1_5ohpA.pdb.gz

(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)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a 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 Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0008234	0.99	cysteine-type peptidase activity
GO:0004843	0.98	thiol-dependent ubiquitin-specific protease activity
GO:0004197	0.68	cysteine-type endopeptidase activity
GO:0042802	0.56	identical protein binding
GO:0019899	0.56	enzyme binding
GO:0031625	0.55	ubiquitin protein ligase binding
GO:0030332	0.54	cyclin binding

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0009987	0.99	cellular process
GO:0044260	0.96	cellular macromolecule metabolic process
GO:0044238	0.96	primary metabolic process
GO:0006508	0.95	proteolysis
GO:0016579	0.82	protein deubiquitination
GO:0006511	0.82	ubiquitin-dependent protein catabolic process
GO:0050794	0.80	regulation of cellular process
GO:0080090	0.74	regulation of primary metabolic process
GO:0060255	0.74	regulation of macromolecule metabolic process
GO:0031323	0.74	regulation of cellular metabolic process
GO:0019219	0.71	regulation of nucleobase-containing compound metabolic process
GO:0010468	0.71	regulation of gene expression
GO:0006355	0.70	regulation of transcription, DNA-templated
GO:0044699	0.66	single-organism process
GO:0048519	0.63	negative regulation of biological process
GO:0048523	0.62	negative regulation of cellular process
GO:0050896	0.61	response to stimulus
GO:0031324	0.61	negative regulation of cellular metabolic process
GO:0016043	0.61	cellular component organization
GO:0010605	0.61	negative regulation of macromolecule metabolic process
GO:0048522	0.60	positive regulation of cellular process
GO:0043933	0.59	macromolecular complex subunit organization
GO:0045892	0.58	negative regulation of transcription, DNA-templated
GO:0044707	0.57	single-multicellular organism process
GO:0031647	0.57	regulation of protein stability
GO:0016578	0.57	histone deubiquitination
GO:0006357	0.57	regulation of transcription from RNA polymerase II promoter
GO:0051726	0.56	regulation of cell cycle
GO:0050821	0.55	protein stabilization
GO:0045787	0.55	positive regulation of cell cycle
GO:0009628	0.55	response to abiotic stimulus
GO:0009605	0.55	response to external stimulus
GO:0007346	0.55	regulation of mitotic cell cycle
GO:0000122	0.55	negative regulation of transcription from RNA polymerase II promoter
GO:0051240	0.54	positive regulation of multicellular organismal process
GO:0051094	0.54	positive regulation of developmental process
GO:0048642	0.54	negative regulation of skeletal muscle tissue development
GO:0045931	0.54	positive regulation of mitotic cell cycle
GO:0045475	0.54	locomotor rhythm
GO:0043153	0.54	entrainment of circadian clock by photoperiod
GO:0032922	0.54	circadian regulation of gene expression
GO:0048643	0.53	positive regulation of skeletal muscle tissue development

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0044424	1.00	intracellular part
GO:0043229	0.88	intracellular organelle
GO:0043231	0.84	intracellular membrane-bounded organelle
GO:0005634	0.73	nucleus
GO:0044446	0.62	intracellular organelle part
GO:0005737	0.55	cytoplasm
GO:0044428	0.51	nuclear part

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.374	3i3tC	0.725	2.11	0.420	0.777	3.4.19.12	21,101,103,105,296,305,307,323,340
2	0.342	2hd5A	0.743	1.87	0.458	0.785	3.1.2.15	16,21
3	0.338	2gfoA	0.784	2.39	0.481	0.848	3.1.2.15	16,21
4	0.288	3mhhA	0.653	3.15	0.290	0.729	3.4.19.12	13,20,23,29,102,305,324,326
5	0.101	1vjvA	0.661	2.43	0.239	0.719	3.1.2.15	305,321,322

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC 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)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a 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.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.29	2ibiA	0.793	2.07	0.440	0.846	1.48	NEH	complex1.pdb.gz	19,21,101,304,305
	2	0.25	2hd50	0.752	1.87	0.452	0.795	1.35	III	complex2.pdb.gz	19,21,22,95,101,102,103,105,106,109,110,148,152,169,178,180,182,183,185,188,190,209,213,215,221,222,234,236,248,250,252,297,303,304,306,340

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	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.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.