Structure of PDB 7f30 Chain A Binding Site BS02

Receptor Information

>7f30 Chain A (length=339) Species: 98228 (Bacillus sp. OxB-1)

MKNMPENHNPQANAWTAEFPPEMSYVVFAQIGIQSKSLDHAAEHLGMMKK
SFDLRTGPKHVDRALHQGADGYQDSIFLAYWDEPATFKSWVADPEVQKWW
SGKKIDENSPIGYWSEVTTIPIDHFETLHSGENYDNGVSHFVPIKHTEVH
EYWGAMRDRMPVSASSDLESPLGLQLPEPIVRESFGKRLKVTAPDNICLI
RTAQNWSKCGSGERETYIGLVEPTLIKANTFLRENASETGCISSKLVYEQ
THDGEIVDKSCVIGYYLSMGHLERWTHDHPTHKAIYGTFYEMLKRHDFKT
ELALWHEVSVLQSKDIELIYVNCHPSTGFLPFFEVTEIQ

Ligand information

• Ligand ID: 0WQ
• InChI: InChI=1S/C9H10BrNO/c1-7(6-11-12)8-3-2-4-9(10)5-8/h2-7,12H,1H3/b11-6-/t7-/m0/s1
• InChIKey: SPBCOZIJYSLWMT-KSRYWAHESA-N
• SMILES:
  CACTVS 3.385: C[CH](C=NO)c1cccc(Br)c1
  OpenEye OEToolkits 2.0.7: C[C@@H](/C=N\O)c1cccc(c1)Br
  CACTVS 3.385: C[C@@H](\C=N/O)c1cccc(Br)c1
  OpenEye OEToolkits 2.0.7: CC(C=NO)c1cccc(c1)Br
• Formula: C9 H10 Br N O
• Name: Z-2-(3-bromophenyl) propanal oxime
• PDB chain: 7f30 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7f30 Crystal structural analysis of aldoxime dehydratase from Bacillus sp. OxB-1: Importance of surface residues in optimization for crystallization.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S130 T202 L304 W305 H306
• Binding residue (residue number reindexed from 1): S130 T202 L304 W305 H306
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.8.1.4: phenylacetaldoxime dehydratase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0018814 phenylacetaldoxime dehydratase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7f30, PDBe:7f30, PDBj:7f30
• PDBsum: 7f30
• PubMed: 35272237
• UniProt: P82604|OXD_BACSX Phenylacetaldoxime dehydratase (Gene Name=oxd)