Structure of PDB 5nx7 Chain A Binding Site BS04

Receptor Information
>5nx7 Chain A (length=308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHEEFDIPFPSRVNPFHARAEDRHVAWMRAMGLITGDAAEATYRRWSPAK
VGARWFYLAQGEDLDLGCDIFGWFFAYDDHFDGTAAFVNRTVAMLDPRAD
PTGEHPLNIAFHDLWQRESAPMSPLWQRRAVDHWTQYLTAHITEATNRTR
SPTIADYLELRHRTGFMPPLLDLIERVWRAEIPAPVYTTPEVQTLLHTTN
QNINIVNDVLSLEKEEAHGDPHNLVLVIQHERQSTRQQALATARRMIDEW
TDTFIRTEPRLPALCGRLGIPLADRTSLYTAVEGMRAAIRGNYDWCAETN
RYVHRTPW
Ligand information
Ligand ID9D2
InChIInChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChIKeyZJCCRDAZUWHFQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCC(CO)(CO)CO
FormulaC6 H14 O3
Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol
ChEMBLCHEMBL3185136
DrugBank
ZINCZINC000000388288
PDB chain5nx7 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nx7 Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		E6 Q250 R257
Binding residue
(residue number reindexed from 1)		E3 Q237 R244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F77 F78 D81 D85 R159 R174 G178 N220 S224 K227 E228 H231 W308 C309 R314
Catalytic site (residue number reindexed from 1) F74 F75 D78 D82 R148 R161 G165 N207 S211 K214 E215 H218 W295 C296 R301
Enzyme Commision number 4.2.3.108: 1,8-cineole synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0102313 1,8-cineole synthase activity
Biological Process
GO:0033383 geranyl diphosphate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5nx7, PDBe:5nx7, PDBj:5nx7
PDBsum5nx7
PubMed28966840
UniProtB5GMG2|CNSA_STRCL 1,8-cineole synthase (Gene Name=cnsA)

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