Structure of PDB 8au8 Chain A Binding Site BS03

Receptor Information

>8au8 Chain A (length=360) Species: 303 (Pseudomonas putida)

SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGLINDWHQVHYASMARGGAG
LLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIA
HAGRKASANRPWEGDDHIGADDARGWETIAPSAIAFGAHLPNVPRAMTLD
DIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYG
GSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIEL
ARRFKAGGLDLLSVSVGFTIPETNIPWGPAFMGPIAERVRREAKLPVTSA
WGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTL
PAPYAHWLER

Ligand information

• Ligand ID: O8I
• InChI: InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-
• InChIKey: FOGXVRUMMPWXRL-VURMDHGXSA-N
• SMILES:
  CACTVS 3.385: CCOC(=O)\C(=N/O)C(=O)CC
  CACTVS 3.385: CCOC(=O)C(=NO)C(=O)CC
  OpenEye OEToolkits 3.1.0.0: CCC(=O)/C(=N/O)/C(=O)OCC
  OpenEye OEToolkits 3.1.0.0: CCC(=O)C(=NO)C(=O)OCC
• Formula: C7 H11 N O4
• Name: ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate;
  ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
• PDB chain: 8au8 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8au8 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): F137 H192 E273
• Binding residue (residue number reindexed from 1): F136 H191 E272
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

External links

• PDB: RCSB:8au8, PDBe:8au8, PDBj:8au8
• PDBsum: 8au8
• PubMed: 36846821
• UniProt: Q9R9V9