Structure of PDB 6vyd Chain A Binding Site BS05

Receptor Information
>6vyd Chain A (length=304) Species: 229533 (Fusarium graminearum PH-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETSDLVDISRFDTHGLGANYKLRRHKFEHLADTGCHKARSDWVKYIGPL
TEFGGCNHINGNFSAVVLPLCRPDRLELIAYVLEFAFLHDSVLESENTSP
ESEVQAEAGLRLLYERCISRLLQTDEVCAKKIAKTWKDAINTTTKDKNVD
FQSIEDYLEFRMIDTGAPFVEALMLFGLGMSLSPQEDDALGHVIRPCFAA
LALTNDYFSFDREIEEVDTSTLINSVAIVMRIQSLDIPTAKTIINETIQK
YEREFLRRIDEYKQHKGPISNKIEQYMEAMTYQISGNLVWSLNCPRYNPD
YRYG
Ligand information
Ligand IDBTM
InChIInChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyVBQDSLGFSUGBBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC[N+](CC)(CC)Cc1ccccc1
ACDLabs 10.04c1ccccc1C[N+](CC)(CC)CC
FormulaC13 H22 N
NameN-benzyl-N,N-diethylethanaminium
ChEMBLCHEMBL1231492
DrugBank
ZINCZINC000001496993
PDB chain6vyd Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vyd Discovery of the cryptic function of terpene cyclases as aromatic prenyltransferases.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		F67 F91 T169 V174 N291
Binding residue
(residue number reindexed from 1)		F63 F87 T165 V170 N287
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F91 A143 A171 W294
Catalytic site (residue number reindexed from 1) F87 A139 A167 W290
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6vyd, PDBe:6vyd, PDBj:6vyd
PDBsum6vyd
PubMed32769971
UniProtI1RDR8

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