Structure of PDB 8aph Chain C1 Binding Site BS01

Receptor Information
>8aph Chain C1 (length=524) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FFKTTEMIGYVHSIDGTIATLIPAPGNPGVAYNTIIQIQVSPTTFAAGLV
FNLEKDGRIGIILMDNITEVQSGQKVMATGQLLHIPVGAGVLGKVVNPLG
HEVPVGLSTLGKVDTGAPNIVSRSPVNYNLLTGFKAVDTMIPIGRGQREL
IVGDRQTGKTSIAVSTIINQVRINQQILSKNAVISIYVSIGQRCSNVARI
HRLLQSYGALRYTTVMAATAAEPAGLQYLAPYAGVTMGEYFMNRGRHCLC
VYDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERAAMLSPGK
GGGSVTALPIVETLSNDVTAYIVTNVISITDGQIYLDTKLFTGGQRPAVN
IGLSVSRVGSSAQNAAMKGVAGKLKGILAEYRKLAQVQTIPMIRGARFVA
LFNQKQPSYFMNAIVSLYACLNGYLDDVKVQYVKFYEYLLVHRDLGIMYG
TAKNKFFYMYVQELNYLIRFFTLNSPILHGELEEMLKQHTHLFLQHYQSK
MNAIKSEKDVKALKNLLYSCKRAV
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 chain8aph Chain C1 Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aph An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		Q209 G211 K212 T213 S214 Q464 K465
Binding residue
(residue number reindexed from 1)		Q156 G158 K159 T160 S161 Q404 K405
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
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:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner 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:8aph, PDBe:8aph, PDBj:8aph
PDBsum8aph
PubMed36220811
UniProtQ9GS23|ATPA_TRYBB ATP synthase subunit alpha, mitochondrial (Gene Name=Tb427.07.7420)

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