Structure of PDB 6e11 Chain 5 Binding Site BS01

Receptor Information
>6e11 Chain 5 (length=716) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIEQFGSNMNEKVRNGKLQGIYGRDEEIRAIIESLLRYNKNSPVLVGNPG
TGKTTIVEGLVYRIEKGDVPKELQGYTVISLNFRKFTSGTSYRGEFETRM
KNIIKELKNKKNKIILFVDEIHLLLGAGKAEGGTDAANLLKPVLSKGEIK
LIGATTIAEYRKFIESCSAFERRFEKILVEPPSVDMTVKILRSLKSKYEN
FYGINITDKALVAAAKISDRFIKDRYLPDKAIDLLNKACSFLQVQLSGKP
RIIDVTERDIERLSYEISTLEKDVDKVSKKKYNKLIKEFEEKKEQLKKYY
EEYVITGERLKRKKEIEKKLNDLKELTQNYVYSNKEPPIELQNSLKEAQQ
KYLELYKETVAYVEAKTHNAMNVDAVYQEHVSYIYLRDSGMPLGSLSFES
SKGALKLYNSLSKSIIGNEDIIKSLSDAVVKAATGMKDPEKPIGTFLFLG
PTGVGKTELAKTLAIELFNSKDNLIRVNMSEFTEAHSVSKITGSPPGYVG
FSDSGQLTEAVREKPHSVVLFDELEKAHADVFKVLLQILGDGYINDNHRR
NIDFSNTIIIMTSNLGAELFKKKLFFDADNSGTPEYKRVMEDVRLSLIKK
CKKVFKPEFVNRIDKIGVFEPLNKKNLHKIVALRFKKLEKRLEEKNIQVS
VSEKAIDYIIDQSYDPELGARPTLIFIESVIMTKFAIMYLKKELVDDMDV
FVDYNSKAKNLVINLS
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 chain6e11 Chain 5 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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PDB6e11 Malaria parasite translocon structure and mechanism of effector export.
Resolution4.23 Å
Binding residue
(original residue number in PDB)		Y210 P237 G238 T239 G240 K241 T242 T243
Binding residue
(residue number reindexed from 1)		Y22 P49 G50 T51 G52 K53 T54 T55
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:6e11, PDBe:6e11, PDBj:6e11
PDBsum6e11
PubMed30150771
UniProtQ8IIJ8

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