Structure of PDB 7uhi Chain A Binding Site BS03

Receptor Information

>7uhi Chain A (length=264) Species: 522373 (Stenotrophomonas maltophilia K279a)

APLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLL
DGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGA
HVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAF
TAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRL
IEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADA
AEKKFDAQLARETA

Ligand information

• Ligand ID: MX0
• InChI: InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1
• InChIKey: YBMCFSXASNJPNA-SMOQUIODSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC1)C(=O)O
  ACDLabs 12.01: O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O
  CACTVS 3.385: CO[C]1(NC(=O)[CH](C)C(O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C
  CACTVS 3.385: CO[C@]1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C1=O)C(O)=O)C
  OpenEye OEToolkits 2.0.7: CC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O
• Formula: C13 H16 N2 O8
• Name: (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PDB chain: 7uhi Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7uhi Time-resolved beta-lactam cleavage by L1 metallo-beta-lactamase.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y32 W38 D109 I149 H181 S206 S208 H246
• Binding residue (residue number reindexed from 1): Y9 W15 D86 I126 H158 S183 S185 H223
• Annotation score: 1

Enzymatic activity

• 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:7uhi, PDBe:7uhi, PDBj:7uhi
• PDBsum: 7uhi
• PubMed: 36450742
• UniProt: B2FTM1