Structure of PDB 6k4x Chain A Binding Site BS03

Receptor Information

>6k4x Chain A (length=260) Species: 615 (Serratia marcescens)

RDWSSPQQPFTIYGNTHYVGTGGISAVLLSSPQGHILVDGTTEKGAQVVA
ANIRAMGFKLSDVKYILSTHSHEDHAGGISAMQKLTGATVLAGAANVDTL
RTGVSPKSDPQFGSLSNFPGSAKVRAVADGELVKLGPLAVKAHATPGHTE
GGITWTWQSCEQGKCKDVVFADSLTAVSADSYRFSDHPEVVASLRGSFEA
VEKLSCDIAIAAHPEVNDMWTRQQRAAKEGNSAYVDNGACRAIAAAGRKR
LETRLASEKR

Ligand information

• Ligand ID: D0U
• InChI: InChI=1S/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)
• InChIKey: QTXSDPJOPCWEME-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1N)S)C(=O)O
  CACTVS 3.385: Nc1ccc(C(O)=O)c(S)c1
• Formula: C7 H7 N O2 S
• Name: 4-azanyl-2-sulfanyl-benzoic acid
• ZINC: ZINC000031771101
• PDB chain: 6k4x Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6k4x 4-Amino-2-Sulfanylbenzoic Acid as a Potent Subclass B3 Metallo-beta-Lactamase-Specific Inhibitor Applicable for Distinguishing Metallo-beta-Lactamase Subclasses.
• Resolution: 1.17 Å
• Binding residue (original residue number in PDB): H72 D76 H150 S175 T177 V179 H215
• Binding residue (residue number reindexed from 1): H70 D74 H148 S173 T175 V177 H213
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.66,IC50=0.22uM

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:6k4x, PDBe:6k4x, PDBj:6k4x
• PDBsum: 6k4x
• PubMed: 31405855
• UniProt: G5ELM3