Structure of PDB 8jm2 Chain A Binding Site BS01

Receptor Information
>8jm2 Chain A (length=512) Species: 3755 (Prunus dulcis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYK
VLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRA
RILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPN
NQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADEL
LNKGDPNNLLVAVQASVEKILFSSNLSAIGVIYTDSDGNSHQAFVRGNGE
VIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNF
INILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSYPLPN
STFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSG
MKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPDDASFETFCLDNVAS
YWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLG
RYVGLQILQERS
Ligand information
Ligand IDFQ3
InChIInChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3
InChIKeyKNGWEAQJZJKFLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)OCc2cc(C=O)ccc2O1
OpenEye OEToolkits 2.0.7CC1(OCc2cc(ccc2O1)C=O)C
FormulaC11 H12 O3
Name2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde;
2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain8jm2 Chain A Residue 606 [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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PDB8jm2 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F72 A331 S333 L343 H358 W459
Binding residue
(residue number reindexed from 1)		F72 A328 S330 L340 H355 W452
Annotation score1
External links