Structure of PDB 4c1d Chain A Binding Site BS01

Receptor Information

>4c1d Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: X8Z
• InChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
• InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C1N(C(=O)C(C)CS)CCC1
  OpenEye OEToolkits 1.6.1: C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
  CACTVS 3.352: C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
  OpenEye OEToolkits 1.6.1: CC(CS)C(=O)N1CCCC1C(=O)O
  CACTVS 3.352: C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
• Formula: C9 H15 N O3 S
• Name: L-CAPTOPRIL
• ChEMBL: CHEMBL1560
• DrugBank: DB01197
• ZINC: ZINC000000057001
• PDB chain: 4c1d Chain A Residue 350

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c1d Structural Basis of Metallo-beta-Lactamase Inhibition by Captopril Stereoisomers.
• Resolution: 1.198 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179 N210
• Binding residue (residue number reindexed from 1): F31 Y36 W56 H85 D87 H148 N179
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H114 H116 D118 H179 C198 Y201 N210 H240
• Catalytic site (residue number reindexed from 1): H83 H85 D87 H148 C167 Y170 N179 H209
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:4c1d, PDBe:4c1d, PDBj:4c1d
• PDBsum: 4c1d
• PubMed: 26482303
• UniProt: Q9K2N0