Structure of PDB 6e10 Chain 3 Binding Site BS02

Receptor Information
>6e10 Chain 3 (length=718) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLYIEQFGSNMNEKVRNGKLQGIYGRDEEIRAIIESLLRYNKNSPVLVGN
PGTGKTTIVEGLVYRIEKGDVPKELQGYTVISLNFRKFTSGTSYRGEFET
RMKNIIKELKNKKNKIILFVDEIHLLLGAGKAEGGTDAANLLKPVLSKGE
IKLIGATTIAEYRKFIESCSAFERRFEKILVEPPSVDMTVKILRSLKSKY
ENFYGINITDKALVAAAKISDRFIKDRYLPDKAIDLLNKACSFLQVQLSG
KPRIIDVTERDIERLSYEISTLEKDVDKVSKKKYNKLIKEFEEKKEQLKK
YYEEYVITGERLKRKKEIEKKLNDLKELTQNYVYSNKEPPIELQNSLKEA
QQKYLELYKETVAYVEAKTHNAMNVDAVYQEHVSYIYLRDSGMPLGSLSF
ESSKGALKLYNSLSKSIIGNEDIIKSLSDAVVKAATGMKDPEKPIGTFLF
LGPTGVGKTELAKTLAIELFNSKDNLIRVNMSEFTEAHSVSKITGSPPGY
VGFSDSGQLTEAVREKPHSVVLFDELEKAHADVFKVLLQILGDGYINDNH
RRNIDFSNTIIIMTSNLGAELFKKKLFFDADNSGTPEYKRVMEDVRLSLI
KKCKKVFKPEFVNRIDKIGVFEPLNKKNLHKIVALRFKKLEKRLEEKNIQ
VSVSEKAIDYIIDQSYDPELGARPTLIFIESVIMTKFAIMYLKKELVDDM
DVFVDYNSKAKNLVINLS
Ligand information
Ligand IDAGS
InChIInChI=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
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(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 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(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 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6e10 Chain 3 Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6e10 Malaria parasite translocon structure and mechanism of effector export.
Resolution4.16 Å
Binding residue
(original residue number in PDB)		I209 P237 G238 G240 K241 T242 T243 I420
Binding residue
(residue number reindexed from 1)		I23 P51 G52 G54 K55 T56 T57 I234
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6e10, PDBe:6e10, PDBj:6e10
PDBsum6e10
PubMed30150771
UniProtQ8IIJ8

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