Structure of PDB 7bwp Chain A Binding Site BS01

Receptor Information
>7bwp Chain A (length=516) 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
DELLNKGDPNNLLVAVQASVEKILFSNLSAIGVIYTDSDGNSHQAFVRGN
GEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPR
NFINILPPNPIEASVVTVLGIRSDYYQVSLSSLPFSTPPFSLFPTTSYPL
PNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCV
SGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPQTDDASFETFCLD
NVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFY
LMLGRYVGLQILQERS
Ligand information
Ligand IDMXN
InChIInChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
InChIKeyNNICRUQPODTGRU-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](C#N)c1ccccc1
CACTVS 3.341O[C@@H](C#N)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C#N)O
ACDLabs 10.04N#CC(O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](C#N)O
FormulaC8 H7 N O
Name(2R)-hydroxy(phenyl)ethanenitrile;
(R)-mandelonitrile
ChEMBL
DrugBank
ZINCZINC000008100870
PDB chain7bwp 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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PDB7bwp Structure-Guided Tuning of a Hydroxynitrile Lyase to Accept Rigid Pharmaco Aldehydes.
Resolution1.802 Å
Binding residue
(original residue number in PDB)		A111 Y458 H460 H498
Binding residue
(residue number reindexed from 1)		A114 Y455 H457 H495
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.10: (R)-mandelonitrile lyase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016829 lyase activity
GO:0046593 mandelonitrile lyase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7bwp, PDBe:7bwp, PDBj:7bwp
PDBsum7bwp
PubMed
UniProtO24243|MDL1_PRUDU (R)-mandelonitrile lyase 1 (Gene Name=MDL1)

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