Structure of PDB 6e11 Chain 6 Binding Site BS02

Receptor Information
>6e11 Chain 6 (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 6 Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		I415 G453 V454 G455 K456 T457 E458 R671
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

[Back to BioLiP]