Structure of PDB 8cva Chain A Binding Site BS02

Receptor Information
>8cva Chain A (length=325) Species: 33113 (Atropa belladonna) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQ
VINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAK
LYVEGEQEAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEV
RKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSG
GHYDGNLITLLQQNLPGLQQLIAKWIAVEPIPTAFVVNLGLTLKVITNEK
FEGSIHRVVTNPTRDRVSIATLIGPDYSCTIEPAKELLSQDNPPLYKPYS
YAEFGEIYLSDKSDYDAGVKPYKIN
Ligand information
Ligand IDOVR
InChIInChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyWTQYWNWRJNXDEG-RBZJEDDUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2CC(CC1C(C2)O)OC(=O)C(CO)c3ccccc3
OpenEye OEToolkits 2.0.7CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)c3ccccc3
CACTVS 3.385CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
ACDLabs 12.01CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c1ccccc1
CACTVS 3.385CN1[CH]2C[CH](O)[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
FormulaC17 H23 N O4
Name(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
ChEMBLCHEMBL2165224
DrugBankDB11785
ZINCZINC000003197739
PDB chain8cva Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cva Structure of the H6H hydroxylation product complex
Resolution1.581 Å
Binding residue
(original residue number in PDB)		F103 E116 L198 H217 G220 N221 L289 Y325
Binding residue
(residue number reindexed from 1)		F91 E104 L183 H202 G205 N206 L272 Y308
Annotation score5
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8cva, PDBe:8cva, PDBj:8cva
PDBsum8cva
PubMed
UniProtQ9XJ43

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