Structure of PDB 8qwa Chain A Binding Site BS02

Receptor Information

>8qwa Chain A (length=406) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MADVVVGIQWGDEGKGKIVDRIAKDYDFVVRYQGGHNAGHTIVHKGVKHS
LHLMPSGVLYPKCKNIISSAVVVSVKDLCEEISAFEDLENRLFVSDRAHV
ILPYHAKKDAFKEKSQNIGTTKKGIGPCYEDKMARSGIRMGDLLDDKILE
EKLNAHFKAIEPFKKAYDLGENYEKDLMGYFKTYAPKICPFIKDTTSMLI
EANQKGEKILLEGAQGTLLDIDLGTYPFVTSSNTTSASACVSTGLNPKAI
NEVIGITKAYSTRVGNGPFPSEDTTPMGDHLRTKGAEKRPRRCGWLDLVA
LKYACALNGCTQLALMKLDVLDGIDAIKVCVAYERKGERLEIFPSDLKDC
VPIYQTFKGWEKSVGVRKLDDLEPNVREYIRFIEKEVGVKIRLISTSPER
EDTIFL

Ligand information

Ligand ID

PLP

InChI

InChI=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)

InChIKey

NGVDGCNFYWLIFO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1C=O)C

Formula

C8 H10 N O6 P

Name

PYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate

PDB chain

8qwa Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qwa Vitamin B6 inhibits activity of Helicobacter pylori adenylosuccinate synthetase and growth of reference and clinical, antibiotic-resistant H. pylori strains.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	D12 G14 K15 G16 H40 K322
Binding residue (residue number reindexed from 1)	D12 G14 K15 G16 H40 K317
Annotation score	1

External links

PDB	RCSB:8qwa, PDBe:8qwa, PDBj:8qwa
PDBsum	8qwa
PubMed	39149761
UniProt	P56137\|PURA_HELPY Adenylosuccinate synthetase (Gene Name=purA)

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