Structure of PDB 4e6w Chain A Binding Site BS01

Receptor Information

>4e6w Chain A (length=329) Species: 217992 (Escherichia coli O6)

ERLSTLIHQRMQEAKVPALSVSVTIKGVRQRFVYGVADVASQKANTLDTV
YELGSMSKAFTGLVVQILIQEGRLRQGDDIITYLPEMRLNYQGKPASLTV
ADFLYHTSGLPFSTLARLEAVAQQLRNENLLFAPGAKFSYASANYDVLGA
VIENVTGKTFTEVIAERLTQPLGMSATVAVKGDEIIVNKASGYKLGFGKP
VLFHAPLARNHVPAAYIHSTLPDMEIWIDAWLHRKALPATLREAMSNSWR
GNSDVPLAADNRILYASGWFIDQNQGPYISHGGQNPNFSSCIALRPDQQI
GIVALANMNSNLILQLCADIDNYLRIGKY

Ligand information

• Ligand ID: APB
• InChI: InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
• InChIKey: JMZFEHDNIAQMNB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Nc1cccc(c1)B(O)O
  OpenEye OEToolkits 1.5.0: B(c1cccc(c1)N)(O)O
  ACDLabs 10.04: OB(O)c1cccc(N)c1
• Formula: C6 H8 B N O2
• Name: M-AMINOPHENYLBORONIC ACID
• ChEMBL: CHEMBL20852
• DrugBank: DB01896
• ZINC: ZINC000169743006
• PDB chain: 4e6w Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4e6w The NRP peptidase ClbP as a target for the inhibition of genotoxicity, cell proliferation and tumorogenesis mediated by pks-harboring bacteria
• Resolution: 2.19 Å
• Binding residue (original residue number in PDB): S95 Y186 H327 G328 G329 Q330
• Binding residue (residue number reindexed from 1): S55 Y140 H281 G282 G283 Q284
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S95 K98 F152 T154 Y186 S188 D192 H327 Q330 N333
• Catalytic site (residue number reindexed from 1): S55 K58 F112 T114 Y140 S142 D146 H281 Q284 N287
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity

Biological Process

• GO:0017001 antibiotic catabolic process

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4e6w, PDBe:4e6w, PDBj:4e6w
• PDBsum: 4e6w
• UniProt: A0A0H2V8D3