Structure of PDB 8jm3 Chain A Binding Site BS01

Receptor Information
>8jm3 Chain A (length=514) Species: 3755 (Prunus dulcis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKY
KVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVR
ARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKP
NNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADE
LLNKGDPNNLLVAVQASVEKILFSNLSAIGVIYTDSDGNSHQAFVRGNGE
VIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNF
INILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSYPLPN
STFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSG
MKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPQTDDASFETFCLDNV
ASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLM
LGRYVGLQILQERS
Ligand information
Ligand IDFQ6
InChIInChI=1S/C9H8O3/c10-4-7-1-2-9-8(3-7)5-11-6-12-9/h1-4H,5-6H2
InChIKeyGNQQVGXSVAZLGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C=O)COCO2
CACTVS 3.385O=Cc1ccc2OCOCc2c1
FormulaC9 H8 O3
Name4H-1,3-benzodioxine-6-carbaldehyde;
4H-benzo[d][1,3]dioxine-6-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain8jm3 Chain A Residue 607 [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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PDB8jm3 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 4H-benzo[d][1,3]dioxine-6-carbaldehyde
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A73 A331 L343 H358
Binding residue
(residue number reindexed from 1)		A74 A328 L340 H355
Annotation score1
External links