Structure of PDB 7vb6 Chain A Binding Site BS05

Receptor Information
>7vb6 Chain A (length=408) Species: 4006 (Linum usitatissimum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVITCKAIMLKEAKLPGMSYADTVQIIDIQVDPPQNVELRVKMLCASVCR
TDILTIEGFMAPTQFPKINGHEGVGIIESMGPDTKNFKVGDVIVAPTLGE
CQTCSSCRSGRTNFCQNYGANESALEPDGTSRFSYIDSDGKKKLLYYKLG
CSTWTQYMVVDSNYATKLNEIAPELPPPHGSILSCAFATGYGAVWLDAAV
QEGDSVAIFGVGSVGISAVIAAKELKAKQIIVVDRNEYKLKMAMELGATH
CINSEKLPEGVTPSQAVRKLTPKEVGVDASIESSGYDVFMNEAMKAAIHG
KAKTVITGEGIYENDRIFFDFKDFLFGGNVVGNVTGRVRIHSDFPGLLRK
AQEPVIRAGMDKILGYDAATMKCKYEVDIREGTPALLKALEEVENVDCVK
LVIKLNDY
Ligand information
Ligand ID5Z9
InChIInChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
InChIKeyVMEHOTODTPXCKT-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@](C)(C#N)O
CACTVS 3.385CC[C@@](C)(O)C#N
OpenEye OEToolkits 2.0.7CCC(C)(C#N)O
CACTVS 3.385CC[C](C)(O)C#N
FormulaC5 H9 N O
Name(2R)-2-methyl-2-oxidanyl-butanenitrile
ChEMBL
DrugBank
ZINCZINC000062238029
PDB chain7vb6 Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vb6 Structural characterization of Linum usitatissimum hydroxynitrile lyase: A new cyanohydrin decomposition mechanism involving a cyano-zinc complex.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		T65 H85 T111 E323
Binding residue
(residue number reindexed from 1)		T51 H71 T97 E309
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.46: aliphatic (R)-hydroxynitrile lyase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0051903 S-(hydroxymethyl)glutathione dehydrogenase [NAD(P)+] activity
GO:0052919 aliphatic (R)-hydroxynitrile lyase activity
Biological Process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:7vb6, PDBe:7vb6, PDBj:7vb6
PDBsum7vb6
PubMed35101448
UniProtP93243|AHNL_LINUS Aliphatic (R)-hydroxynitrile lyase

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