Structure of PDB 8cum Chain A Binding Site BS01

Receptor Information

>8cum Chain A (length=244) Species: 470 (Acinetobacter baumannii)

HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPAS
TFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAVP
VYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVN
FADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGW
LTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII

Ligand information

• Ligand ID: OZ0
• InChI: InChI=1S/C11H16BNO6S/c1-2-10(12(16)17)13-20(18,19)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16-17H,2,7H2,1H3,(H,14,15)/t10-/m1/s1
• InChIKey: NXMDVDQWQYARKG-SNVBAGLBSA-N
• SMILES:
  CACTVS 3.385: CC[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O
  ACDLabs 12.01: O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)O
  CACTVS 3.385: CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O
  OpenEye OEToolkits 2.0.7: B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
  OpenEye OEToolkits 2.0.7: B([C@@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
• Formula: C11 H16 B N O6 S
• Name: 3-({[(1S)-1-boronopropyl]sulfamoyl}methyl)benzoic acid
• PDB chain: 8cum Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cum Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): S81 K84 Y112 W115 S128 V130 L168 S219 G220 W221 M223 R261
• Binding residue (residue number reindexed from 1): S50 K53 Y81 W84 S97 V99 L137 S188 G189 W190 M192 R230
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0071555 cell wall organization

External links

• PDB: RCSB:8cum, PDBe:8cum, PDBj:8cum
• PDBsum: 8cum
• PubMed: 37107006
• UniProt: Q8RLA6