Structure of PDB 7nqu Chain A Binding Site BS01

Receptor Information

>7nqu Chain A (length=386) Species: 36329 (Plasmodium falciparum 3D7)

EVAIGIDLGTTYSCVGICRNGVVDIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQASRNPENTVFDAKRLIGRKFSETTVQSDMKHWPFTVKGGSDGKPM
IEVSYQGEKKTFHPEEISSMVLKKMKEVAETYLGKPVKNAVITVPAYFND
SQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDKKGKGEQNILIFDLGG
GTFDVSLLTLEDGIFEVKATSGDTHLGGEDFDNKLVNFCVQDFKKKNGGK
DVSKNSKSLRRLRTQCEKAKRVLSSSAQATIEVDSLFDGIDYNVNITRAK
FEELCMDQFRNTLIPVEKVLKDAKMDKSQVHEIVLVGGSTRIPKIQQLIK
DFFNGKEPCKAINPDEAVAYGAAVQAAILSGDQSSA

Ligand information

• Ligand ID: AN2
• InChI: InChI=1S/C10H16N6O9P2/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: FQMDCEJHLOLKLI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)N
  ACDLabs 10.04: O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(N)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH](O)[CH]3O
• Formula: C10 H16 N6 O9 P2
• Name: AMP PHOSPHORAMIDATE
• ChEMBL: CHEMBL574810
• PDB chain: 7nqu Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nqu Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
• Resolution: 2.13 Å
• Binding residue (original residue number in PDB): G41 T42 T43 Y44 G231 G232 E299 K302 R303 S306 G369 G370 R373
• Binding residue (residue number reindexed from 1): G9 T10 T11 Y12 G199 G200 E267 K270 R271 S274 G337 G338 R341
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0140662 ATP-dependent protein folding chaperone

External links

• PDB: RCSB:7nqu, PDBe:7nqu, PDBj:7nqu
• PDBsum: 7nqu
• UniProt: K7NTP5