Structure of PDB 8cva Chain A Binding Site BS01

Receptor Information

>8cva Chain A (length=325) Species: 33113 (Atropa belladonna)

VSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQ
VINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAK
LYVEGEQEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEV
RKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSG
GHYDGNLITLLQQNLPGLQQLIAKWIAVEPIPTAFVVNLGLTLKVITNEK
FEGSIHRVVTNPTRDRVSIATLIGPDYSCTIEPAKELLSQDNPPLYKPYS
YAEFGEIYLSDKSDYDAGVKPYKIN

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 8cva Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cva Structure of the H6H hydroxylation product complex
• Resolution: 1.581 Å
• Binding residue (original residue number in PDB): H217 D219 H273
• Binding residue (residue number reindexed from 1): H202 D204 H256
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.11.11: hyoscyamine (6S)-dioxygenase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016706 2-oxoglutarate-dependent dioxygenase activity
• GO:0031418 L-ascorbic acid binding
• GO:0046872 metal ion binding
• GO:0047998 hyoscyamine (6S)-dioxygenase activity

Biological Process

• GO:0002238 response to molecule of fungal origin
• GO:0009805 coumarin biosynthetic process

External links

• PDB: RCSB:8cva, PDBe:8cva, PDBj:8cva
• PDBsum: 8cva
• UniProt: Q9XJ43