Structure of PDB 4e6x Chain B Binding Site BS01

Receptor Information

>4e6x Chain B (length=301) Species: 217992 (Escherichia coli O6)

ERLSTLIHQRMQEAKVPALSVSVTIKGVRQRFVYGVADVASQKANTLDTV
YELGSMSKAFTGLVVQILIQEGRLRQGDDIITYLPEMRLNYQGKPASLTV
ADFLYHTSGLPFENLLFAPGAKFSYASANYDVLGAVIENVTGKTFTEVIA
ERLTQPLGMSATVAVIVNKASGYKLGFGKPVLHVPAAYIHSTLPDMEIWI
DAWLHRKALPATLREAMSNSWRGNSDVPLAADNRILYASGWFIDQNQGPY
ISHGGQNPNFSSCIALRPDQQIGIVALANMNSNLILQLCADIDNYLRIGK
Y

Ligand information

• Ligand ID: 0NG
• InChI: InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
• InChIKey: DYDOICABPAYWAK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: B(CNS(=O)(=O)CCl)(O)O
  ACDLabs 12.01: ClCS(=O)(=O)NCB(O)O
  CACTVS 3.370: OB(O)CN[S](=O)(=O)CCl
• Formula: C2 H7 B Cl N O4 S
• Name: ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
• PDB chain: 4e6x Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4e6x The NRP peptidase ClbP as a target for the inhibition of genotoxicity, cell proliferation and tumorogenesis mediated by pks-harboring bacteria
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): S95 Y186 F316 H327 G328
• Binding residue (residue number reindexed from 1): S55 Y125 F242 H253 G254
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S95 K98 F152 Y186 S188 D192 H327 Q330 N333
• Catalytic site (residue number reindexed from 1): S55 K58 F112 Y125 S127 D131 H253 Q256 N259
• 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:4e6x, PDBe:4e6x, PDBj:4e6x
• PDBsum: 4e6x
• UniProt: A0A0H2V8D3