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 PENTASACCHAR 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 C:501;
A:505;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
XYP XYP AHR F:1;
 Valid;
 none;
 submit data
414.36 n/a O(C1C...
XYP XYP AHR XYP D:1;
E:1;
 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 PENTASACCHAR 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 (2D)
Ligand no: 1; Ligand: XYP XYP AHR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP AHR 1 1
2 XYP XYP AHR XYP 0.7 1
3 XYS XYS AHR 0.671642 1
4 XYP XYP XYP AHR XYP 0.671233 1
5 XYP XYP XYP AHR 0.638889 1
6 XYS AHR XYP XYP XYP 0.56 1
7 XYP XYP AHR FER 0.504951 0.795455
8 XYP XYP XYP XYP XYP 0.484848 0.888889
9 XYP XYP XYP XYP XYP XYP 0.484848 0.888889
10 XYP XYP XYP XYP XYP XYP XYP 0.484848 0.888889
11 MAN MAN 0.447761 0.864865
12 MAN MAN BMA 0.415584 0.918919
13 XYS XYS XYS 0.408451 0.864865
Ligand no: 2; Ligand: XYP XYP AHR XYP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP AHR XYP 1 1
2 XYP XYP XYP AHR XYP 0.954545 1
3 XYS AHR XYP XYP XYP 0.771429 1
4 XYP XYP AHR 0.7 1
5 XYP XYP XYP AHR 0.689189 1
6 XYS XYS AHR 0.676056 1
7 XYP XYP XYP XYP XYP 0.590909 0.888889
8 XYP XYP XYP XYP XYP XYP 0.590909 0.888889
9 XYP XYP XYP XYP XYP XYP XYP 0.590909 0.888889
10 XYP XYP FX3 XYP 0.542056 0.795455
11 XYS XYS XYS 0.486111 0.864865
12 XYP XYP GCV XYP 0.473118 0.8
13 XYP XYP XYP GCV 0.431579 0.8
14 MMA XYP 0.428571 0.894737
15 MAN MAN 0.424658 0.864865
16 XYP XYP GCV 0.413043 0.8
17 XYP XYP AHR FER 0.40708 0.795455
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP AHR; Similar ligands found: 4
No: Ligand Similarity coefficient
1 XYS XYP AHR 0.9503
2 XYP XYP XYP 0.9188
3 XYS XYP XYP 0.9149
4 GK1 0.8637
Ligand no: 2; Ligand: XYP XYP AHR XYP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 XYS XYP AHR XYP 0.9498
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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