Structure of PDB 6tmk Chain E1 Binding Site BS01

Receptor Information
>6tmk Chain E1 (length=507) Species: 507601 (Toxoplasma gondii GT1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMSRLLEERIAGWKTQTSTEEVGRVVSVGDGIARLFGLEGVQAGELVEFQ
NGMTGMALNLETDNVGVVIFGDDRSVLEGDSVKRTGRIVDVPIGPGLLGR
VVDALGNPIDGKGPIPAKERRRVELKAPGIIPRKSVHEPMMTGLKCVDAL
VPVGRGQRELIIGDRQTGKTAVAVDAIINQKEINDSTDDESKKLYCIYVA
VGQKRSTVAQIVKALEQRDAMKYTTVVAATASEAAPLQFLAPYSGCAMGE
WFRDSGRHCVIIYDDLSKQATAYRQMSLLLRRPPGREAYPGDVFYLHSRL
LERAAKMGDKSGGGSLTALPVIETQAGDVSAYIPTNVISITDGQIFLETE
LFYKGIRPAINVGLSVSRVGSAAQVKAMKQVAGTMKLELAQYREVAAFAQ
FGSDLDASTRQLLTRGTALTELLKQRQYSPMKNSVQVCVLYCGVKGYLDP
LDPKEISRFESLFIDYINANHQDILKTIETEKELSEKTEAKLRAAVDEFV
AMNEFKK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6tmk Chain E1 Residue 601 [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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PDB6tmk ATP synthase hexamer assemblies shape cristae of Toxoplasma mitochondria.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G225 K226 T227 F409 R414
Binding residue
(residue number reindexed from 1)		G168 K169 T170 F352 R357
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K226 Q260 K261 R425
Catalytic site (residue number reindexed from 1) K169 Q203 K204 R368
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0032559 adenyl ribonucleotide binding
GO:0043531 ADP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tmk, PDBe:6tmk, PDBj:6tmk
PDBsum6tmk
PubMed33402698
UniProtS7UU80

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