Structure of PDB 6zxq Chain A Binding Site BS01

Receptor Information
>6zxq Chain A (length=410) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVVVGIQWGDEGKGKIVDRIAKDYDFVVRYQGGHNAGHTIVHKGVKHSL
HLMPSGVLYPKCKNIISSAVVVSVKDLCEEISAFEDLENRLFVSDRAHVI
LPYHAKKDAFKEKSQNIGTTKKGIGPCYEDKMARSGIRMGDLLDDKILEE
KLNAHFKAIEPFKKAYDLGENYEKDLMGYFKTYAPKICPFIKDTTSMLIE
ANQKGEKILLEGAQGTLLDIDLGTYPFVTSSNTTSASACVSTGLNPKAIN
EVIGITKAYSTRVGNGPFPSEDTTPMGDHLRTKGAEFGTTTKRPRRCGWL
DLVALKYACALNGCTQLALMKLDVLDGIDAIKVCVAYERKGERLEIFPSD
LKDCVPIYQTFKGWEKSVGVRKLDDLEPNVREYIRFIEKEVGVKIRLIST
SPEREDTIFL
Ligand information
Ligand IDHDA
InChIInChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
InChIKeyURJHVPKUWOUENU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370ON(CC(O)=O)C=O
ACDLabs 12.01O=C(O)CN(O)C=O
OpenEye OEToolkits 1.7.0C(C(=O)O)N(C=O)O
FormulaC3 H5 N O4
NameHADACIDIN
ChEMBLCHEMBL331373
DrugBankDB02109
ZINCZINC000001482078
PDB chain6zxq 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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PDB6zxq The pursuit of new alternative ways to eradicate Helicobacter pylori continues: Detailed characterization of interactions in the adenylosuccinate synthetase active site
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D12 G39 G289 T290 T291 T292 R294
Binding residue
(residue number reindexed from 1)		D11 G38 G288 T289 T290 T291 R293
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.4.4: adenylosuccinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004019 adenylosuccinate synthase activity
GO:0005525 GTP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0046040 IMP metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zxq, PDBe:6zxq, PDBj:6zxq
PDBsum6zxq
PubMed
UniProtP56137|PURA_HELPY Adenylosuccinate synthetase (Gene Name=purA)

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