Structure of PDB 1hl7 Chain B Binding Site BS01

Receptor Information

>1hl7 Chain B (length=279) Species: 51671 (Microbacterium sp.)

GYITVGNENSTPIELYYEDQGSGQPVVLIHGYPLDGHSWERQTRELLAQG
YRVITYDRRGFGGSSKVNTGYDYDTFAADLHTVLETLDLRDVVLVGFSMG
TGELARYVARYGHERVAKLAFLASLEPFLVQRDDNPEGVPQEVFDGIEAA
AKGDRFAWFTDFYKNFYNLDENLGSRISEQAVTGSWNVAIGSAPVAAYAV
VPAWIEDFRSDVEAVRAAGKPTLILHGTKDNILPIDATARRFHQAVPEAD
YVEVEGAPHGLLWTHADEVNAALKTFLAK

Ligand information

• Ligand ID: BD1
• InChI: InChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-2,5-8H,3-4H2/t5-,6+,7+
• InChIKey: VYBGCFNFGGLKAA-ZMONIFLSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C=CC[C@@H]2[C@H]1OC(O2)O
  CACTVS 3.341: O[CH]1O[CH]2CC=CC[CH]2O1
  CACTVS 3.341: O[C@@H]1O[C@H]2CC=CC[C@H]2O1
  OpenEye OEToolkits 1.5.0: C1C=CCC2C1OC(O2)O
  ACDLabs 10.04: O1C2CC=CCC2OC1O
• Formula: C7 H10 O3
• Name: 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
• ZINC: ZINC000263621153
• PDB chain: 1hl7 Chain B Residue 1280

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hl7 The Crystal Structure of a (-)Gamma-Lactamase from an Aureobacterium Species Reveals a Tetrahedral Intermediate in the Active Site
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): G31 Y32 S98 M99 L125 W204 I232 L233 H259
• Binding residue (residue number reindexed from 1): G31 Y32 S98 M99 L125 W204 I232 L233 H259
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y32 S98 M99 A123 D230 H259
• Catalytic site (residue number reindexed from 1): Y32 S98 M99 A123 D230 H259

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004601 peroxidase activity

Biological Process

• GO:0098869 cellular oxidant detoxification

External links

• PDB: RCSB:1hl7, PDBe:1hl7, PDBj:1hl7
• PDBsum: 1hl7
• PubMed: 15081810
• UniProt: Q8GJP7