Structure of PDB 8jqu Chain A Binding Site BS01

Receptor Information

>8jqu Chain A (length=164) Species: 5661 (Leishmania donovani)

TSAKIVMLGESGAGKSSIALRFTRNEFLANQETTIGAAFLSKTVMIDGRA
LKYEIWDTAGLERFRSLAPIYYRGASGALVVYDITNSESLKKAQTWIKEL
RANADPSLIIVLVGNKKDLGSLRQVSFEDGQRLAAEEQLAAFYEASAKDN
NNVEQVFLDLAAKL

Ligand information

• Ligand ID: GNP
• InChI: InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
• InChIKey: UQABYHGXWYXDTK-UUOKFMHZSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
• Formula: C10 H17 N6 O13 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
• ChEMBL: CHEMBL1233085
• DrugBank: DB02082
• ZINC: ZINC000037868676
• PDB chain: 8jqu Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jqu Crystal structure of GppNHp bound GTPase domain of Rab5a from Leishmania donovani
• Resolution: 1.798 Å
• Binding residue (original residue number in PDB): S22 G23 G25 K26 S27 S28 F38 L39 A40 Q42 T44 T45 G71 N126 K127 D129 L130 S157 A158 K159
• Binding residue (residue number reindexed from 1): S11 G12 G14 K15 S16 S17 F27 L28 A29 Q31 T33 T34 G60 N115 K116 D118 L119 S146 A147 K148
• Annotation score: 4

External links

• PDB: RCSB:8jqu, PDBe:8jqu, PDBj:8jqu
• PDBsum: 8jqu
• UniProt: A0A109NYM0