Structure of PDB 8apk Chain E1 Binding Site BS01

Receptor Information
>8apk Chain E1 (length=487) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADHKGRVGHVSQVIGAVVDVHFADGVPPVLTALDVVDKLGRDEPLTLEIV
QHLDAHTGRCIAMQTTDLLKLKAKVVSTGGNISVPVGRETLGRIFNVLGD
AIDQRGPVGEKLRMPIHAVAPKLADQAAEDAVLTTGIKVIDLILPYCKGG
KIGLFGGAGVGKTVIIMELINNVAKGHGGFSVFAGVGERTREGTDLYLEM
MQSKVIDLKGESKCVLVYGQMNEPPGARARVAQSALTMAEYFRDVEGQDV
LLFIDNIFRFTQANSEVSALLGRIPAAVGYQPTLAEDLGQLQERITSTTK
GSITSVQAVYVPADDITDPAPATTFSHLDATTVLDRAVAESGIYPAVNPL
ECASRIMDPDVISVDHYNVAQDVVQMLTKYRELQDIIAVLGIDELSEEDK
LIVDRARKLVKFLSQPFQVAEVFTGMTGHYVQLDDTIDSFSGLLMGTYDQ
VPEMAFYMVGGINSVLEKAKKMAEEAAELEKMRRARV
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 chain8apk 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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PDB8apk An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		G186 G188 K189 T190 V191 R216 Y371 F444 F450
Binding residue
(residue number reindexed from 1)		G159 G161 K162 T163 V164 R189 Y344 F417 F423
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:0046034 ATP metabolic process
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:8apk, PDBe:8apk, PDBj:8apk
PDBsum8apk
PubMed36220811
UniProtQ9GPE9|ATPB_TRYBB ATP synthase subunit beta, mitochondrial (Gene Name=Tb427.03.1380)

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