Structure of PDB 1lk9 Chain A Binding Site BS01

Receptor Information
>1lk9 Chain A (length=425) Species: 4682 (Allium sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMTWTMKAAEEAEAVANINCSEHGRAFLDGIISEGSPKCECNTCYTGPDC
SEKIQGCSADVASGDGLFLEEYWKQHKEASAVLVSPWHRMSYFFNPVSNF
ISFELEKTIKELHEVVGNAAAKDRYIVFGVGVTQLIHGLVISLSPNMTAT
PDAPESKVVAHAPFYPVFREQTKYFDKKGYVWAGNAANYVNVSNPEQYIE
MVTSPNNPEGLLRHAVIKGCKSIYDMVYYWPHYTPIKYKADEDILLFTMS
KFTGHSGSRFGWALIKDESVYNNLLNYMTKNTEGTPRETQLRSLKVLKEV
VAMVKTQKGTMRDLNTFGFKKLRERWVNITALLDQSDRFSYQELPQSEYC
NYFRRMRPPSPSYAWVKCEWEEDKDCYQTFQNGRINTQNGVGFEASSRYV
RLSLIKTQDDFDQLMYYLKDMVKAK
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain1lk9 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lk9 The active principle of garlic at atomic resolution
Resolution1.53 Å
Binding residue
(original residue number in PDB)		G131 V132 T133 Y165 D225 V227 Y228 T248 S250 K251 R259
Binding residue
(residue number reindexed from 1)		G131 V132 T133 Y165 D225 V227 Y228 T248 S250 K251 R259
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.4: alliin lyase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0031404 chloride ion binding
GO:0042803 protein homodimerization activity
GO:0047654 alliin lyase activity
Biological Process
GO:0006520 amino acid metabolic process
Cellular Component
GO:0005773 vacuole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lk9, PDBe:1lk9, PDBj:1lk9
PDBsum1lk9
PubMed12235163
UniProtQ01594|ALLN1_ALLSA Alliin lyase 1

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