Structure of PDB 7vb3 Chain A Binding Site BS01

Receptor Information
>7vb3 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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7vb3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vb3 Structural characterization of Linum usitatissimum hydroxynitrile lyase: A new cyanohydrin decomposition mechanism involving a cyano-zinc complex.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		C63 R64 T65 C199 T203 G226 V228 D248 R249 S297 S298 G299 Y300 F303 T321 E323 V348
Binding residue
(residue number reindexed from 1)		C49 R50 T51 C185 T189 G212 V214 D234 R235 S283 S284 G285 Y286 F289 T307 E309 V334
Annotation score1
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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Biological Process
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Cellular Component
External links
PDB RCSB:7vb3, PDBe:7vb3, PDBj:7vb3
PDBsum7vb3
PubMed35101448
UniProtP93243|AHNL_LINUS Aliphatic (R)-hydroxynitrile lyase

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