Receptor
PDB id Resolution Class Description Source Keywords
5NC9 2.44 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF THE POLYSACCHARIDE DEACETYLASE BC1974 F BACILLUS CEREUS IN COMPLEX WITH (2S)-2,6-DIAMINO-N-HYDROXYH BACILLUS CEREUS ATCC 14579 CE4 DOMAIN POLYSACCHARIDE DEACETYLASE PGDA BACILLUS CEREUHYDROLASE HYDROXAMATE LIGAND
Ref.: STRUCTURES OF THE PEPTIDOGLYCAN N-ACETYLGLUCOSAMINE DEACETYLASE BC1974 AND ITS COMPLEXES WITH ZINC META INHIBITORS. BIOCHEMISTRY V. 57 753 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:302;
B:302;
A:302;
D:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
PGE D:303;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
EDO B:304;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
8SZ B:301;
C:301;
A:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
161.202 C6 H15 N3 O2 C(CCN...
CIT B:303;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NC9 2.44 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF THE POLYSACCHARIDE DEACETYLASE BC1974 F BACILLUS CEREUS IN COMPLEX WITH (2S)-2,6-DIAMINO-N-HYDROXYH BACILLUS CEREUS ATCC 14579 CE4 DOMAIN POLYSACCHARIDE DEACETYLASE PGDA BACILLUS CEREUHYDROLASE HYDROXAMATE LIGAND
Ref.: STRUCTURES OF THE PEPTIDOGLYCAN N-ACETYLGLUCOSAMINE DEACETYLASE BC1974 AND ITS COMPLEXES WITH ZINC META INHIBITORS. BIOCHEMISTRY V. 57 753 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
2 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5N1P Kd = 25 uM 8GK C11 H9 N O2 c1ccc2c(c1....
2 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
3 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5N1P Kd = 25 uM 8GK C11 H9 N O2 c1ccc2c(c1....
2 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
3 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8SZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 8SZ 1 1
2 DLY 0.542857 0.6
3 AHL 0.5 0.822222
4 2YJ 0.5 0.622222
5 2YG 0.489362 0.622222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NC9; Ligand: 8SZ; 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: 5nc9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NC9; Ligand: 8SZ; 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: 5nc9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NC9; Ligand: 8SZ; 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: 5nc9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NC9; Ligand: 8SZ; 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: 5nc9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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