Structure of PDB 5wcm Chain B Binding Site BS05

Receptor Information

>5wcm Chain B (length=263) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110)

KKWTAPFEPFQLIDNIYYVGTDGIAVYVIKTSQGLILMDTAMPQSTGMIK
DNIAKLGFKVADIKLILNTHAHLDHTGGFAEIKKETGAQLVAGERDKPLL
EGGYYPGDEKNEDLAFPAVKVDRAVKEGDRVTLGDTTLTAHATPGHSPGC
TSWEMTVKDGKEDREVLFFCSGTVALNRLVGQPTYAGIVDDYRATFAKAK
AMKIDVLLGPHPEVYGMQAKRAEMKDGAPNPFIKPGELVTYATSLSEDFD
KQLAKQTAALEKK

Ligand information

• Ligand ID: 4NZ
• InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
• InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N
  CACTVS 3.370: N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O
  ACDLabs 12.01: O=S(=O)(N)c1ccc([N+]([O-])=O)cc1
• Formula: C6 H6 N2 O4 S
• Name: 4-nitrobenzenesulfonamide
• ChEMBL: CHEMBL282157
• ZINC: ZINC000001031283
• PDB chain: 5wcm Chain B Residue 306

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wcm High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): W34 L104 D105 L145 H177 L207 H242
• Binding residue (residue number reindexed from 1): W3 L73 D74 L114 H146 L176 H211
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H101 H103 D105 H106 H177 N208 H242
• Catalytic site (residue number reindexed from 1): H70 H72 D74 H75 H146 N177 H211

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5wcm, PDBe:5wcm, PDBj:5wcm
• PDBsum: 5wcm
• PubMed: 20696874
• UniProt: Q89GW5