Receptor
PDB id Resolution Class Description Source Keywords
3ITB 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FRO IN COMPLEX WITH A SUBSTRATE FRAGMENT ESCHERICHIA COLI PENICILLIN-BINDING PROTEIN PBP6 DD-CARBOXYPEPTIDASE PEPTISUBSTRATE FRAGMENT CARBOXYPEPTIDASE CELL INNER MEMBRANE MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDMEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMV ALA FGA LYS DAL DAL L:501;
 Valid;
 none;
 submit data
776.818 n/a O=C([...
SO4 A:353;
B:353;
B:354;
B:355;
C:353;
D:353;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
GLC FRU E:1;
 Invalid;
 none;
 submit data
340.281 n/a O=CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ITA 1.8 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 6 (PBP6) FRO IN ACYL-ENZYME COMPLEX WITH AMPICILLIN ESCHERICHIA COLI PPENICILLIN-BINDING PROTEIN BP6 DD-CARBOXYPEPTIDASE PEPTIAMPICILLIN ACYL-ENZYME COMPLEX CARBOXYPEPTIDASE CELL INNMEMBRANE CELL MEMBRANE CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION HYDROLASE MEMBRANE PEPTIDOGLYCAN SYNTHESIS PROTEASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN-BINDING PROTEIN 6 ESCHERICHIA COLI. J.AM.CHEM.SOC. V. 131 14345 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
2 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
2 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
3 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMV ALA FGA LYS DAL DAL; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 AMV ALA FGA LYS DAL DAL 1 1
2 ALA FGA LYS DAL DAL AMV NAG 0.762712 0.95
3 ALA FGA API DAL DAL MUB 0.675214 0.947368
4 AMU ALA GMA LYS DAL DAL NH2 0.633333 0.982456
5 AH0 ALA FGA LYS 0.59322 0.903226
6 AMU ALA GMA LYS NH2 0.561983 0.982456
7 MUB ALA ZGL ALY DAL NH2 0.551181 0.949153
8 DGN ALA NDG LAC 0.522124 0.912281
9 UAG API 0.46875 0.683544
10 AMU ALA NAG DGL 0.453125 0.85
11 MUB ALA NAG DGN 0.446154 0.866667
12 3LT 0.440678 0.894737
13 MLD 0.417219 0.828125
14 NAG AH0 ALA DGL API DAL DAL 0.416667 0.846154
15 MUB ALA NAG GLN 0.413534 0.85
16 UML 0.408537 0.6875
17 ALA NAG AH0 DAL 0.403101 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: AMV ALA FGA LYS DAL DAL; 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 : 3ITA; Ligand: AIC; 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: 3ita.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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