Structure of PDB 6u10 Chain A Binding Site BS04

Receptor Information

>6u10 Chain A (length=269) Species: 522373 (Stenotrophomonas maltophilia K279a)

AEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAV
LLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRT
GAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGI
AFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYP
RLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYA
DAAEKKFDAQLARETAGTR

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: 6u10 Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u10 Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the inhibitor captopril.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): A136 R137
• Binding residue (residue number reindexed from 1): A115 R116
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H105 H107 D109 H110 H181 Y212 H246
• Catalytic site (residue number reindexed from 1): H84 H86 D88 H89 H160 Y191 H225
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:6u10, PDBe:6u10, PDBj:6u10
• PDBsum: 6u10
• UniProt: B2FTM1