Structure of PDB 4o08 Chain A Binding Site BS02

Receptor Information

>4o08 Chain A (length=287) Species: 1404 (Priestia megaterium)

MSKQYINVNGVNLHYISKGQGELMLFLHGFPDFSHIWRHQIDEFSNDFHT
VALDLRGYNLSEKPSGLESYEIDVLVEDIRQVIEGLGYSSCTLVVHDWGA
GIGWTFAYRYPEYVQKLIAFNGPHPYTFMRELRTNKNQQKASEYMKWFQK
QEVQDYMERDNFSGLRKLVIDPGVKKGYLTADDVQAYMNSWENGSVLSML
SYYRNLKIFTEEDLRRKSLFPLEEEVLNIPVQIIWGNQDPTFMPENLDGI
EEYVPNISVHRLAEASHAPQHEKPQEVNNVMWNFLNK

Ligand information

• Ligand ID: PO6
• InChI: InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: AOPRXJXHLWYPQR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)OCC(=O)N
  CACTVS 3.370: NC(=O)COc1ccccc1
  ACDLabs 12.01: O=C(N)COc1ccccc1
• Formula: C8 H9 N O2
• Name: 2-phenoxyacetamide
• ChEMBL: CHEMBL1717544
• ZINC: ZINC000000123519
• PDB chain: 4o08 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o08 Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Q139 S142 K146 I208 L214
• Binding residue (residue number reindexed from 1): Q139 S142 K146 I208 L214
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F30 D97 W98 N121 L132 Y144 Y203 D239 H267
• Catalytic site (residue number reindexed from 1): F30 D97 W98 N121 L132 Y144 Y203 D239 H267
• Enzyme Commision number: 3.2.2.10: pyrimidine-5'-nucleotide nucleosidase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0047405 pyrimidine-5'-nucleotide nucleosidase activity

External links

• PDB: RCSB:4o08, PDBe:4o08, PDBj:4o08
• PDBsum: 4o08
• PubMed: 25331869
• UniProt: G9BEX6