Structure of PDB 8jm4 Chain A Binding Site BS01

Receptor Information
>8jm4 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]
HHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSE
KYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDN
VRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVV
KPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAA
DELLNKGDPNNLLVAVQASVEKILFSLSAIGVIYTDSDGNSHQAFVRGNG
EVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRN
FINILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSYPLP
NSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVS
GMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPDDASFETFCLDNVA
SYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLML
GRYVGLQILQERSI
Ligand information
Ligand IDFQ9
InChIInChI=1S/C10H10O3/c1-7-12-6-9-4-8(5-11)2-3-10(9)13-7/h2-5,7H,6H2,1H3/t7-/m0/s1
InChIKeyOUSHWSCHEPRJRW-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1OCc2cc(ccc2O1)C=O
OpenEye OEToolkits 2.0.7CC1OCc2cc(ccc2O1)C=O
CACTVS 3.385C[CH]1OCc2cc(C=O)ccc2O1
CACTVS 3.385C[C@H]1OCc2cc(C=O)ccc2O1
FormulaC10 H10 O3
Name(2S)-2-methyl-4H-1,3-benzodioxine-6-carbaldehyde;
(2S)-2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain8jm4 Chain A Residue 601 [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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PDB8jm4 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A331 S333 H358
Binding residue
(residue number reindexed from 1)		A329 S331 H356
Annotation score1
External links