Structure of PDB 8ape Chain F1 Binding Site BS01
Receptor Information
>8ape Chain F1 (length=489) Species:
5702
(Trypanosoma brucei brucei) [
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PVADHKGRVGHVSQVIGAVVDVHFADGVPPVLTALDVVDKLGRDEPLTLE
IVQHLDAHTGRCIAMQTTDLLKLKAKVVSTGGNISVPVGRETLGRIFNVL
GDAIDQRGPVGEKLRMPIHAVAPKLADQAAEDAVLTTGIKVIDLILPYCK
GGKIGLFGGAGVGKTVIIMELINNVAKGHGGFSVFAGVGERTREGTDLYL
EMMQSKVIDLKGESKCVLVYGQMNEPPGARARVAQSALTMAEYFRDVEGQ
DVLLFIDNIFRFTQANSEVSALLGRIPAAVGYQPTLAEDLGQLQERITST
TKGSITSVQAVYVPADDITDPAPATTFSHLDATTVLDRAVAESGIYPAVN
PLECASRIMDPDVISVDHYNVAQDVVQMLTKYRELQDIIAVLGIDELSEE
DKLIVDRARKLVKFLSQPFQVAEVFTGMTGHYVQLDDTIDSFSGLLMGTY
DQVPEMAFYMVGGINSVLEKAKKMAEEAAELEKMRRARV
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
8ape Chain F1 Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
8ape
An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Resolution
3.7 Å
Binding residue
(original residue number in PDB)
G186 G188 K189 T190 V191 R216 Y371 F444 F450 T451
Binding residue
(residue number reindexed from 1)
G161 G163 K164 T165 V166 R191 Y346 F419 F425 T426
Annotation score
5
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)
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8ape
,
PDBe:8ape
,
PDBj:8ape
PDBsum
8ape
PubMed
36220811
UniProt
Q9GPE9
|ATPB_TRYBB ATP synthase subunit beta, mitochondrial (Gene Name=Tb427.03.1380)
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