Structure of PDB 3r2u Chain A Binding Site BS01

Receptor Information

>3r2u Chain A (length=348) Species: 93062 (Staphylococcus aureus subsp. aureus COL)

NAMFFKQFYDKHLSQASYLIGCQKTGEAMIIDPIRDLSSYIRVADEEGLT
ITHAAETHIHADFASGIRDVAIKLNANIYVSGESDDTLGYKNMPNHTHFV
QHNDDIYVGNIKLKVLHTPGHTPESISFLLTDEGAGAQVPMGLFSGDFIF
VGDIGRPDLLEKAVKVEGSSEIGAKQMFKSIESIKDLPDYIQIWPGHGAG
SPCGKSLGAIPTSTLGYEKQTNWAFSENNEATFIDKLISDQPAPPHHFAQ
MKKINQFGMNLYQPYTVYPATNTNRLTFDLRSKEAYHGGHIEGTINIPYD
KNFINQIGWYLNYDQEINLIGDYHLVSKATHTLQLIGYDDIAGYQLPQ

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 3r2u Chain A Residue 443

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3r2u 2.1 Angstrom Resolution Crystal Structure of Metallo-beta-lactamase Family Protein from Staphylococcus aureus subsp. aureus COL
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): H56 H119 D145
• Binding residue (residue number reindexed from 1): H58 H121 D147
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H56 H58 D60 F61 H119 D145 H195
• Catalytic site (residue number reindexed from 1): H58 H60 D62 F63 H121 D147 H197

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0050313 sulfur dioxygenase activity

Biological Process

• GO:0006749 glutathione metabolic process
• GO:0070813 hydrogen sulfide metabolic process

External links

• PDB: RCSB:3r2u, PDBe:3r2u, PDBj:3r2u
• PDBsum: 3r2u
• UniProt: A0A0H2X0Y8