Structure of PDB 6e11 Chain 4 Binding Site BS02

Receptor Information
>6e11 Chain 4 (length=717) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYIEQFGSNMNEKVRNGKLQGIYGRDEEIRAIIESLLRYNKNSPVLVGNP
GTGKTTIVEGLVYRIEKGDVPKELQGYTVISLNFRKFTSGTSYRGEFETR
MKNIIKELKNKKNKIILFVDEIHLLLGAGKAEGGTDAANLLKPVLSKGEI
KLIGATTIAEYRKFIESCSAFERRFEKILVEPPSVDMTVKILRSLKSKYE
NFYGINITDKALVAAAKISDRFIKDRYLPDKAIDLLNKACSFLQVQLSGK
PRIIDVTERDIERLSYEISTLEKDVDKVSKKKYNKLIKEFEEKKEQLKKY
YEEYVITGERLKRKKEIEKKLNDLKELTQNYVYSNKEPPIELQNSLKEAQ
QKYLELYKETVAYVEAKTHNAMNVDAVYQEHVSYIYLRDSGMPLGSLSFE
SSKGALKLYNSLSKSIIGNEDIIKSLSDAVVKAATGMKDPEKPIGTFLFL
GPTGVGKTELAKTLAIELFNSKDNLIRVNMSEFTEAHSVSKITGSPPGYV
GFSDSGQLTEAVREKPHSVVLFDELEKAHADVFKVLLQILGDGYINDNHR
RNIDFSNTIIIMTSNLGAELFKKKLFFDADNSGTPEYKRVMEDVRLSLIK
KCKKVFKPEFVNRIDKIGVFEPLNKKNLHKIVALRFKKLEKRLEEKNIQV
SVSEKAIDYIIDQSYDPELGARPTLIFIESVIMTKFAIMYLKKELVDDMD
VFVDYNSKAKNLVINLS
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 4 Residue 1002 [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)		I603 G641 V642 G643 K644 T645 E646 R859
Binding residue
(residue number reindexed from 1)		I416 G454 V455 G456 K457 T458 E459 R672
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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