Receptor
PDB id Resolution Class Description Source Keywords
2VRQ 2 Å EC: 3.2.1.55 STRUCTURE OF AN INACTIVE MUTANT OF ARABINOFURANOSIDASE FROM THERMOBACILLUS XYLANILYTICUS IN COMPLEX WITH A P ENTASACCHARIDE THERMOBACILLUS XYLANILYTICUS HYDROLASE GLYCOSIDASE
Ref.: THE STRUCTURE OF THE COMPLEX BETWEEN A BRANCHED PENTASACCHARIDE AND THERMOBACILLUS XYLANILYTICUS GH ARABINOFURANOSIDASE REVEALS XYLAN-BINDING DETERMINA INDUCED FIT. BIOCHEMISTRY V. 47 7441 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:1497;
C:1497;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
XYP XYP AHR C:1498;
Valid;
none;
submit data
414.36 n/a O(C1C...
XYP XYP XYP AHR A:1497;
B:1498;
Valid;
Valid;
none;
none;
submit data
546.475 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VRQ 2 Å EC: 3.2.1.55 STRUCTURE OF AN INACTIVE MUTANT OF ARABINOFURANOSIDASE FROM THERMOBACILLUS XYLANILYTICUS IN COMPLEX WITH A P ENTASACCHARIDE THERMOBACILLUS XYLANILYTICUS HYDROLASE GLYCOSIDASE
Ref.: THE STRUCTURE OF THE COMPLEX BETWEEN A BRANCHED PENTASACCHARIDE AND THERMOBACILLUS XYLANILYTICUS GH ARABINOFURANOSIDASE REVEALS XYLAN-BINDING DETERMINA INDUCED FIT. BIOCHEMISTRY V. 47 7441 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2VRQ - XYP XYP AHR n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2VRQ - XYP XYP AHR n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VRQ - XYP XYP AHR n/a n/a
2 3UG5 - XYP C5 H10 O5 C1[C@H]([C....
3 3UG4 - AHR C5 H10 O5 C([C@H]1[C....
4 1QW9 - KHP C11 H13 N O7 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP AHR; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 AHR XYP XYP 1 1
2 XYP XYP AHR 1 1
3 XYS XYP AHR 1 1
4 XYP AHR XYP XYP 0.7 1
5 XYS XYP AHR XYP 0.7 1
6 XYP XYP XYP AHR 0.7 1
7 AHR XYS XYS 0.671642 1
8 AHR XYP XYP XYP 0.638889 1
9 KHO 0.590164 0.972222
10 GLC GLC XYP 0.585714 0.916667
11 AHR XYS XYP XYP XYP 0.56 1
12 XYP XYS 0.516129 0.888889
13 XYS XYP 0.516129 0.888889
14 BXP 0.516129 0.888889
15 XYP XYP AHR FER 0.504951 0.795455
16 XYP XYP XYP XYP 0.484848 0.888889
17 XYS XYS XYS XYS 0.484848 0.888889
18 XYP XYP XYP 0.484848 0.888889
19 XYP XYP XYS 0.484848 0.888889
20 XYS XYS XYS XYS XYS 0.484848 0.888889
21 XYP XYS XYP 0.484848 0.888889
22 XYP XYP XYP XYP XYP 0.484848 0.888889
23 XYP XYP XYP XYP XYP XYP 0.484848 0.888889
24 XYP XYP XYP XYS 0.484848 0.888889
25 XYP XYP XYP XYP XYP XYP XYP 0.484848 0.888889
26 XYS XYP XYP 0.484848 0.888889
27 XYS XYS XYS 0.408451 0.864865
Ligand no: 2; Ligand: XYP XYP XYP AHR; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP AHR XYP XYP 1 1
2 XYP XYP XYP AHR 1 1
3 XYS XYP AHR XYP 1 1
4 AHR XYS XYP XYP XYP 0.771429 1
5 AHR XYP XYP 0.7 1
6 XYS XYP AHR 0.7 1
7 XYP XYP AHR 0.7 1
8 AHR XYP XYP XYP 0.689189 1
9 AHR XYS XYS 0.676056 1
10 BXP 0.603175 0.888889
11 XYS XYP 0.603175 0.888889
12 XYP XYS 0.603175 0.888889
13 XYP XYP XYP XYP XYP XYP 0.590909 0.888889
14 XYS XYS XYS XYS XYS 0.590909 0.888889
15 XYP XYP XYS 0.590909 0.888889
16 XYP XYP XYP XYP 0.590909 0.888889
17 XYS XYS XYS XYS 0.590909 0.888889
18 XYP XYP XYP XYP XYP XYP XYP 0.590909 0.888889
19 XYP XYP XYP XYP XYP 0.590909 0.888889
20 XYP XYP XYP XYS 0.590909 0.888889
21 XYP XYS XYP 0.590909 0.888889
22 XYP XYP XYP 0.590909 0.888889
23 XYS XYP XYP 0.590909 0.888889
24 GLC GLC XYP 0.552632 0.916667
25 XYP XYP XYP FX3 0.542056 0.795455
26 XYS XYS XYS 0.486111 0.864865
27 XYP XYP GCV XYP 0.473118 0.8
28 KHO 0.444444 0.972222
29 GCV XYP XYP XYP 0.431579 0.8
30 XYP XYP XYP GCV 0.431579 0.8
31 GCV XYP XYP XYS 0.431579 0.8
32 XLM 0.428571 0.894737
33 GCV XYP XYP 0.413043 0.8
34 XYP XYP AHR FER 0.40708 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VRQ; Ligand: XYP XYP AHR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2vrq.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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