Structure of PDB 8cve Chain A Binding Site BS02

Receptor Information
>8cve Chain A (length=324) Species: 33113 (Atropa belladonna) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQ
VINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAK
LYVEGEQAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVR
KLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGG
HYDGNLITLLQQNLPGLQQLIAKWIAVEPIPTAFVVNLGLTLKVITNEKF
EGSIHRVVTNPTRDRVSIATFIGPDYSCTIEPAKELLSQDNPPLYKPYSY
AEFGEIYLSDKSDYDAGVKPYKIN
Ligand information
Ligand IDHYO
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
InChIKeyRKUNBYITZUJHSG-FXUDXRNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
CACTVS 3.385CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
OpenEye OEToolkits 2.0.7CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
FormulaC17 H23 N O3
Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
ChEMBLCHEMBL1331216
DrugBankDB00424
ZINCZINC000100009280
PDB chain8cve Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cve Structure of the L289F H6H hydroxylation reactant complex
Resolution1.53 Å
Binding residue
(original residue number in PDB)		F103 E116 L198 H217 G220 N221 F289 Y318 Y325
Binding residue
(residue number reindexed from 1)		F91 E104 L182 H201 G204 N205 F271 Y300 Y307
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8cve, PDBe:8cve, PDBj:8cve
PDBsum8cve
PubMed
UniProtQ9XJ43

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