Structure of PDB 6e10 Chain 3 Binding Site BS03

Receptor Information

>6e10 Chain 3 (length=718) Species: 36329 (Plasmodium falciparum 3D7)

TLYIEQFGSNMNEKVRNGKLQGIYGRDEEIRAIIESLLRYNKNSPVLVGN
PGTGKTTIVEGLVYRIEKGDVPKELQGYTVISLNFRKFTSGTSYRGEFET
RMKNIIKELKNKKNKIILFVDEIHLLLGAGKAEGGTDAANLLKPVLSKGE
IKLIGATTIAEYRKFIESCSAFERRFEKILVEPPSVDMTVKILRSLKSKY
ENFYGINITDKALVAAAKISDRFIKDRYLPDKAIDLLNKACSFLQVQLSG
KPRIIDVTERDIERLSYEISTLEKDVDKVSKKKYNKLIKEFEEKKEQLKK
YYEEYVITGERLKRKKEIEKKLNDLKELTQNYVYSNKEPPIELQNSLKEA
QQKYLELYKETVAYVEAKTHNAMNVDAVYQEHVSYIYLRDSGMPLGSLSF
ESSKGALKLYNSLSKSIIGNEDIIKSLSDAVVKAATGMKDPEKPIGTFLF
LGPTGVGKTELAKTLAIELFNSKDNLIRVNMSEFTEAHSVSKITGSPPGY
VGFSDSGQLTEAVREKPHSVVLFDELEKAHADVFKVLLQILGDGYINDNH
RRNIDFSNTIIIMTSNLGAELFKKKLFFDADNSGTPEYKRVMEDVRLSLI
KKCKKVFKPEFVNRIDKIGVFEPLNKKNLHKIVALRFKKLEKRLEEKNIQ
VSVSEKAIDYIIDQSYDPELGARPTLIFIESVIMTKFAIMYLKKELVDDM
DVFVDYNSKAKNLVINLS

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 6e10 Chain 3 Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e10 Malaria parasite translocon structure and mechanism of effector export.
• Resolution: 4.16 Å
• Binding residue (original residue number in PDB): I603 T640 V642 G643 K644 T645 E646 R822 R859
• Binding residue (residue number reindexed from 1): I417 T454 V456 G457 K458 T459 E460 R636 R673
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity

External links

• PDB: RCSB:6e10, PDBe:6e10, PDBj:6e10
• PDBsum: 6e10
• PubMed: 30150771
• UniProt: Q8IIJ8