Receptor
PDB id Resolution Class Description Source Keywords
1UNB 1.5 Å EC: 1.14.20.1 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH 2-OXOGLUTAR AMPICILLIN STREPTOMYCES CLAVULIGERUS OXIDOREDUCTASE ANTIBIOTIC BIOSYNTHESIS
Ref.: THE STRUCTURAL BASIS OF CEPHALOSPORIN FORMATION IN MONONUCLEAR FERROUS ENZYME NAT.STRUCT.MOL.BIOL. V. 11 95 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:1311;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:1310;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
PN1 A:1312;
Valid;
none;
submit data
349.405 C16 H19 N3 O4 S CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UNB 1.5 Å EC: 1.14.20.1 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH 2-OXOGLUTAR AMPICILLIN STREPTOMYCES CLAVULIGERUS OXIDOREDUCTASE ANTIBIOTIC BIOSYNTHESIS
Ref.: THE STRUCTURAL BASIS OF CEPHALOSPORIN FORMATION IN MONONUCLEAR FERROUS ENZYME NAT.STRUCT.MOL.BIOL. V. 11 95 2004
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 C(CC(=O)O)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 C(CC(=O)O)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HJG - KIV C5 H8 O3 CC(C)C(=O)....
2 1UOG - P1C C14 H19 N3 O6 S CC1=C(N2[C....
3 1E5I - AKG C5 H6 O5 C(CC(=O)O)....
4 1HJF - COI C6 H10 O3 CC(C)CC(=O....
5 1UOF - PNN C16 H18 N2 O4 S CC1([C@@H]....
6 1UNB - PN1 C16 H19 N3 O4 S CC1([C@@H]....
7 1UOB - PNN C16 H18 N2 O4 S CC1([C@@H]....
8 1RXG - AKG C5 H6 O5 C(CC(=O)O)....
9 1UO9 - SIN C4 H6 O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Ligand no: 2; Ligand: PN1; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PN1 1 1
2 AIC 1 1
3 PNN 0.565789 0.898305
4 IP1 0.5 0.84127
5 ZZ7 0.439024 0.803571
6 AIX 0.428571 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UNB; Ligand: PN1; 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: 1unb.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UNB; Ligand: PN1; 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: 1unb.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1UNB; Ligand: PN1; 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: 1unb.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1UNB; Ligand: AKG; 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: 1unb.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UNB; Ligand: AKG; 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: 1unb.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1UNB; Ligand: AKG; 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: 1unb.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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