Structure of PDB 8jm8 Chain A Binding Site BS01

Receptor Information

>8jm8 Chain A (length=514) Species: 3755 (Prunus dulcis)

LANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYK
VLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRA
RILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPN
NQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADEL
LNKGDPNNLLVAVQASVEKILFSSNLSAIGVIYTDSDGNSHQAFVRGNGE
VIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNF
INILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYPLPN
STFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSG
MKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPQTDDASFETFCLDNV
ASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLM
LGRYVGLQILQERS

Ligand information

• Ligand ID: E2Y
• InChI: InChI=1S/C12H13NO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,7H2,1-2H3/t10-/m0/s1
• InChIKey: MMAANSPOXIONGY-JTQLQIEISA-N
• SMILES:
  CACTVS 3.385: CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N
  OpenEye OEToolkits 2.0.7: CC1(OCc2cc(ccc2O1)C(C#N)O)C
  OpenEye OEToolkits 2.0.7: CC1(OCc2cc(ccc2O1)[C@H](C#N)O)C
  CACTVS 3.385: CC1(C)OCc2cc(ccc2O1)[CH](O)C#N
• Formula: C12 H13 N O3
• Name: (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile;
  (R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile
• PDB chain: 8jm8 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jm8 Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): A331 H358 Y458 H460 H498
• Binding residue (residue number reindexed from 1): A328 H355 Y453 H455 H493
• Annotation score: 1

External links

• PDB: RCSB:8jm8, PDBe:8jm8, PDBj:8jm8
• PDBsum: 8jm8
• UniProt: Q7XJE8