Structure of PDB 6ttn Chain A Binding Site BS01

Receptor Information
>6ttn Chain A (length=300) Species: 35625 (Datura metel) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVPIIDLQQDHLLIVQQITKACQDFGLFQVINHGVPEKLMVEAMEVYKE
FFALPAEEKEKFQPKGEPAKFELPLEQKAKLYVEGERRCYWKDTLAHGCY
PLHEELLNSWPEKPPTYRDVIAKYSVEVRKLTMRILDYICEGLGLKLGYF
DNELTQIQMLLANYYPSCPDGHYDGNLITLLQQDLVGLQQLIVKDDKWIA
VEPIPTAFVVNLGLTLKVMSNEKFEGSIHRVVTHPIRNRISIGTLIGPDY
SCTIEPIKELISQENPPLYKPYPYAEFAEIYLSDKSDYDAGVKPYKINQF
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 chain6ttn Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ttn Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		F103 E116 L198 H217 G220 N221 A323 Y326
Binding residue
(residue number reindexed from 1)		F71 E84 L161 H172 G175 N176 A278 Y281
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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
Biological Process
GO:0002238 response to molecule of fungal origin
GO:0009805 coumarin biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ttn, PDBe:6ttn, PDBj:6ttn
PDBsum6ttn
PubMed32182320
UniProtQ6EZB3

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