Structure of PDB 7ooh Chain B Binding Site BS01

Receptor Information

>7ooh Chain B (length=376)

EVAIGIDLGTTYSCVGICRNGVVDIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQASRNPENTVFDAKRLIGRKFSETTVQSDMKHWPFTVKGGSDGKPM
IEVSYQGEKKTFHPEEISSMVLKKMKEVAETYLGKPVKNAVITVPAYFND
SQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDKKGEQNILIFDLGGGT
FDVSLLTLEDGIFEVKATSGDTHLGGEDFDNKLVNFCVQDFKKKNVSKNS
KSLRRLRTQCEKAKRVLSSSAQATIEVDSLFDGIDYNVNITRAKFEELCM
DQFRNTLIPVEKVLKDAKMDKSQVHEIVLVGGSTRIPKIQQLIKDFFNGK
EPCKAINPDEAVAYGAAVQAAILSGD

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: 7ooh Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ooh Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818
• Resolution: Å
• Binding residue (original residue number in PDB): T43 Y44 G231 G232 G260 E299 K302 R303 S306 G369 G370 S371 R373
• Binding residue (residue number reindexed from 1): T11 Y12 G197 G198 G226 E261 K264 R265 S268 G331 G332 S333 R335
• Annotation score: 3

External links

• PDB: RCSB:7ooh, PDBe:7ooh, PDBj:7ooh
• PDBsum: 7ooh