Structure of PDB 8jm0 Chain A Binding Site BS01

Receptor Information
>8jm0 Chain A (length=518) Species: 3755 (Prunus dulcis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSE
KYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDN
VRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVV
KPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAA
DELLNKGDPNNLLVAVQASVEKILFSSNNLSAIGVIYTDSDGNSHQAFVR
GNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDN
PRNFINILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSY
PLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLAN
CVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPTDDASFETFCL
DNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGF
YLMLGRYVGLQILQERSI
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 chain8jm0 Chain A Residue 608 [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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PDB8jm0 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant from Prunus communis mutant L331A complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form A)
Resolution1.79 Å
Binding residue
(original residue number in PDB)		F72 A331 S333 L343 H358 W459
Binding residue
(residue number reindexed from 1)		F75 A332 S334 L344 H359 W457
Annotation score1
External links