Structure of PDB 8ap6 Chain B1 Binding Site BS01
Receptor Information
>8ap6 Chain B1 (length=523) Species:
5702
(Trypanosoma brucei brucei) [
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FKTTEMIGYVHSIDGTIATLIPAPGNPGVAYNTIIQIQVSPTTFAAGLVF
NLEKDGRIGIILMDNITEVQSGQKVMATGQLLHIPVGAGVLGKVVNPLGH
EVPVGLSTLGKVDTGAPNIVSRSPVNYNLLTGFKAVDTMIPIGRGQRELI
VGDRQTGKTSIAVSTIINQVRINQQILSKNAVISIYVSIGQRCSNVARIH
RLLQSYGALRYTTVMAATAAEPAGLQYLAPYAGVTMGEYFMNRGRHCLCV
YDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERAAMLSPGKG
GGSVTALPIVETLSNDVTAYIVTNVISITDGQIYLDTKLFTGGQRPAVNI
GLSVSRVGSSAQNAAMKGVAGKLKGILAEYRKLAQVQTIPMIRGARFVAL
FNQKQPSYFMNAIVSLYACLNGYLDDVKVQYVKFYEYLLVHRDLGIMYGT
AKNKFFYMYVQELNYLIRFFTLNSPILHGELEEMLKQHTHLFLQHYQSKM
NAIKSEKDVKALKNLLYSCKRAV
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
8ap6 Chain B1 Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
8ap6
An ancestral interaction module promotes oligomerization in divergent mitochondrial ATP synthases.
Resolution
3.2 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 score
5
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)
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8ap6
,
PDBe:8ap6
,
PDBj:8ap6
PDBsum
8ap6
PubMed
36220811
UniProt
Q9GS23
|ATPA_TRYBB ATP synthase subunit alpha, mitochondrial (Gene Name=Tb427.07.7420)
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