Receptor
PDB id Resolution Class Description Source Keywords
4KQR 2.01 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUD AERUGINOSA IN COMPLEX WITH (5S)-PENICILLOIC ACID PSEUDOMONAS AERUGINOSA PENICILLIN-BINDING PROTEINS PIPERACILLIN (5S)-PENICILLOIC CELL WALL BIOSYNTHESIS TRANSPEPTIDASE OUT PERIPLASMIC MEMBIOSYNTHETIC PROTEIN BIOSYNTHETIC PROTEIN-ANTIBIOTIC COMPL
Ref.: BINDING OF (5S)-PENICILLOIC ACID TO PENICILLIN BIND PROTEIN 3. ACS CHEM.BIOL. V. 8 2112 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD B:609;
A:609;
A:610;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
CL B:604;
B:602;
B:603;
A:603;
A:602;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:607;
B:606;
A:604;
A:606;
A:608;
A:607;
B:605;
B:608;
A:605;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
VPP B:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 126 uM
535.57 C23 H29 N5 O8 S CCN1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQR 2.01 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUD AERUGINOSA IN COMPLEX WITH (5S)-PENICILLOIC ACID PSEUDOMONAS AERUGINOSA PENICILLIN-BINDING PROTEINS PIPERACILLIN (5S)-PENICILLOIC CELL WALL BIOSYNTHESIS TRANSPEPTIDASE OUT PERIPLASMIC MEMBIOSYNTHETIC PROTEIN BIOSYNTHETIC PROTEIN-ANTIBIOTIC COMPL
Ref.: BINDING OF (5S)-PENICILLOIC ACID TO PENICILLIN BIND PROTEIN 3. ACS CHEM.BIOL. V. 8 2112 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4KQQ ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
2 4KQR ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4KQQ ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
2 4KQR ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4KQQ ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
2 4KQR ic50 = 126 uM VPP C23 H29 N5 O8 S CCN1CCN(C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VPP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VPP 1 1
2 ZZ7 0.533333 0.642857
3 PNK 0.442105 0.661972
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQR; Ligand: VPP; 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: 4kqr.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KQR; Ligand: VPP; 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: 4kqr.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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