Structure of PDB 7jga Chain A Binding Site BS01

Receptor Information
>7jga Chain A (length=514) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAADIEGAIEDYVSSFSADTEREEIGTVIDAGDGIAHVEGLPSVMTQELL
EFPGGVLGVALNLDEHSVGAVILGEFEKIEEGQQVKRTGEVLSVPVGDAF
LGRVVNPLGQPIDGQGDIAAETRRALELQAPSVVQRQSVSEPLQTGIKAI
DAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQREAWLTGDPKQQVRCVY
VAIGQKGTTIASVKRALEEGGAMEYTTIVAAPASDAAGFKWLAPYTGSAI
GQHWMYNGKHVLIVFDDLSKQADAYRAISLLLRRPPGREAFPGDVFYLHS
RLLERCAKLSDELGGGSMTGLPIIETKANDISAFIPTNVISITDGQCFLE
SDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAF
AAFASDLDAASKAQLDRGARLVELLKQPQYSPLAVEEQVVAIFLGTQGHL
DSVPVEDVQRFESELLEHVKASHSDIFDGIRETKKLSEEAEEKLVSVINE
FKKGFQASDGSSVV
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 chain7jga Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7jga Structure of mycobacterial ATP synthase bound to the tuberculosis drug bedaquiline.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K175 G177 K178 T179 A180 R365 Q433 Q435
Binding residue
(residue number reindexed from 1)		K169 G171 K172 T173 A174 R359 Q427 Q429
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K178 Q211 K212 R376
Catalytic site (residue number reindexed from 1) K172 Q205 K206 R370
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
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
GO:0046961 proton-transporting ATPase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jga, PDBe:7jga, PDBj:7jga
PDBsum7jga
PubMed33299175
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

[Back to BioLiP]