Structure of PDB 5aya Chain A Binding Site BS03

Receptor Information

>5aya Chain A (length=259) Species: 615 (Serratia marcescens)

RDWSSPQQPFTIYGNTHYVGTGGISAVLLSSPQGHILVDGTTEKGAQVVA
ANIRAMGFKLSDVKYILSTHSHEDHAGGISAMQKLTGATVLAGAANVDTL
RTGVSPKSDPQFGSLSNFPGSAKVRAVADGELVKLGPLAVKAHATPGHTE
GGITWTWQSCEQGKCKDVVFADSLTAVSADSYRFSDHPEVVASLRGSFEA
VEKLSCDIAIAAHPEVNDMWTRQQRAAKEGNSAYVDNGACRAIAAAGRKR
LETRLASEK

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: 5aya Chain A Residue 307

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aya Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to L-captopril
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): H150 T177 H215 R252
• Binding residue (residue number reindexed from 1): H148 T175 H213 R250
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H72 H74 D76 H77 H150 Y184 H215
• Catalytic site (residue number reindexed from 1): H70 H72 D74 H75 H148 Y182 H213
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0030655 beta-lactam antibiotic catabolic process

External links

• PDB: RCSB:5aya, PDBe:5aya, PDBj:5aya
• PDBsum: 5aya
• UniProt: G5ELM3