Structure of PDB 8apa Chain B1 Binding Site BS01

Receptor Information
>8apa Chain B1 (length=523) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKTTEMIGYVHSIDGTIATLIPAPGNPGVAYNTIIQIQVSPTTFAAGLVF
NLEKDGRIGIILMDNITEVQSGQKVMATGQLLHIPVGAGVLGKVVNPLGH
EVPVGLSTLGKVDTGAPNIVSRSPVNYNLLTGFKAVDTMIPIGRGQRELI
VGDRQTGKTSIAVSTIINQVRINQQILSKNAVISIYVSIGQRCSNVARIH
RLLQSYGALRYTTVMAATAAEPAGLQYLAPYAGVTMGEYFMNRGRHCLCV
YDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERAAMLSPGKG
GGSVTALPIVETLSNDVTAYIVTNVISITDGQIYLDTKLFTGGQRPAVNI
GLSVSRVGSSAQNAAMKGVAGKLKGILAEYRKLAQVQTIPMIRGARFVAL
FNQKQPSYFMNAIVSLYACLNGYLDDVKVQYVKFYEYLLVHRDLGIMYGT
AKNKFFYMYVQELNYLIRFFTLNSPILHGELEEMLKQHTHLFLQHYQSKM
NAIKSEKDVKALKNLLYSCKRAV
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 chain8apa Chain B1 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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PDB8apa An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Q209 G211 K212 T213 S214 R399 Q464 K465
Binding residue
(residue number reindexed from 1)		Q155 G157 K158 T159 S160 R345 Q403 K404
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:8apa, PDBe:8apa, PDBj:8apa
PDBsum8apa
PubMed36220811
UniProtQ9GS23|ATPA_TRYBB ATP synthase subunit alpha, mitochondrial (Gene Name=Tb427.07.7420)

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