Receptor
PDB id Resolution Class Description Source Keywords
6ULL 1.45 Å EC: 3.5.1.- BSHB FROM BACILLUS SUBTILIS COMPLEXED WITH A SUBSTRATE ANALO BACILLUS SUBTILIS (STRAIN 168) BACILLITHIOL DEACETYLASE GRAM-POSITIVE HYDROLASE HYDROXA
Ref.: X-RAY CRYSTALLOGRAPHIC STRUCTURE OF BSHB, THE ZINC-DEACETYLASE INVOLVED IN BACILLITHIOL BIOSYNTHESIS. PROTEIN SCI. V. 29 1035 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:302;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
RWI A:301;
 Valid;
 none;
 submit data
354.267 C11 H18 N2 O11 C([C@...
SO4 A:303;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ULL 1.45 Å EC: 3.5.1.- BSHB FROM BACILLUS SUBTILIS COMPLEXED WITH A SUBSTRATE ANALO BACILLUS SUBTILIS (STRAIN 168) BACILLITHIOL DEACETYLASE GRAM-POSITIVE HYDROLASE HYDROXA
Ref.: X-RAY CRYSTALLOGRAPHIC STRUCTURE OF BSHB, THE ZINC-DEACETYLASE INVOLVED IN BACILLITHIOL BIOSYNTHESIS. PROTEIN SCI. V. 29 1035 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6P2T - CIT C6 H8 O7 C(C(=O)O)C....
2 6ULL - RWI C11 H18 N2 O11 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6P2T - CIT C6 H8 O7 C(C(=O)O)C....
2 6ULL - RWI C11 H18 N2 O11 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6P2T - CIT C6 H8 O7 C(C(=O)O)C....
2 6ULL - RWI C11 H18 N2 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RWI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 RWI 1 1
2 2F8 0.409091 0.666667
3 MAG 0.409091 0.666667
4 TNR 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: RWI; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ULL; Ligand: RWI; 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: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6ULL; Ligand: RWI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6ULL; Ligand: RWI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6ULL; Ligand: RWI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6ULL; Ligand: RWI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6ULL; Ligand: RWI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6ull.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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