Structure of PDB 9f17 Chain A Binding Site BS03

Receptor Information

>9f17 Chain A (length=413) Species: 85962 (Helicobacter pylori 26695)

SHMADVVVGIQWGDEGKGKIVDRIAKDYDFVVRYQGGHNAGHTIVHKGVK
HSLHLMPSGVLYPKCKNIISSAVVVSVKDLCEEISAFEDLENRLFVSDRA
HVILPYHAKKDAFKEKSQNIGTTKKGIGPCYEDKMARSGIRMGDLLDDKI
LEEKLNAHFKAIEPFKKAYDLGENYEKDLMGYFKTYAPKICPFIKDTTSM
LIEANQKGEKILLEGAQGTLLDIDLGTYPFVTSSNTTSASACVSTGLNPK
AINEVIGITKAYSTRVGNGPFPSEDTTPMGDHLRTKGAEFGTTTKRPRRC
GWLDLVALKYACALNGCTQLALMKLDVLDGIDAIKVCVAYERKGERLEIF
PSDLKDCVPIYQTFKGWEKSVGVRKLDDLEPNVREYIRFIEKEVGVKIRL
ISTSPEREDTIFL

Ligand information

• Ligand ID: IMP
• InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
  ACDLabs 10.04: O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.7.5: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
  CACTVS 3.385: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
• Formula: C10 H13 N4 O8 P
• Name: INOSINIC ACID
• ChEMBL: CHEMBL1207374
• DrugBank: DB04566
• ZINC: ZINC000004228242
• PDB chain: 9f17 Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9f17 Location Is Everything: Influence of His-Tag Fusion Site on Properties of Adenylosuccinate Synthetase from Helicobacter pylori.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D12 N37 G119 T120 T121 V229 T230 V264
• Binding residue (residue number reindexed from 1): D14 N39 G121 T122 T123 V231 T232 V266
• Annotation score: 4

External links

• PDB: RCSB:9f17, PDBe:9f17, PDBj:9f17
• PDBsum: 9f17
• PubMed: 39062851
• UniProt: P56137|PURA_HELPY Adenylosuccinate synthetase (Gene Name=purA)