Structure of PDB 8jr0 Chain F Binding Site BS01

Receptor Information
>8jr0 Chain F (length=469) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTSGRVVRVTGPVVDVEFPRGSIPELFNALHAEITFESLAKTLTLEVAQH
LGDNLVRTISLQPTDGLVRGVEVIDTGRSISVPVGEGVKGHVFNALGDCL
DEPGYGEKFEHWSIHRKPPAFEELEPRTEMLETGLKVVDLLTPYVRGGKI
ALFGGAGVGKTVLIQEMINRIARNFGGTSVFAGVGERTREGNDLWVELAE
ANVLKDTALVFGQMDEPPGTRMRVALSALTMAEWFRDEQGQDVLLFIDNI
FRFTQAGSEVSTLLGRMPSAVGYQPTLADEMGELQERITSTRGRSITSMQ
AVYVPADDYTDPAPATTFAHLDATTELSRAVFSKGIFPAVDPLASSSTIL
DPSVVGDEHYRVAQEVIRILQRYKDLQDIIAILGIDELSEEDKQLVNRAR
RIERFLSQNMMAAEQFTGQPGSTVPVKETIEAFDRLCKGDFDHVPEQAFF
LIGGLDDLAKKAESLGAKL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8jr0 Chain F Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jr0 Structure of Mycobacterium tuberculosis ATP synthase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G174 G176 K177 T178 V179 F354 A430 F433
Binding residue
(residue number reindexed from 1)		G157 G159 K160 T161 V162 F337 A413 F416
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:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0045259 proton-transporting ATP synthase complex
GO:0045261 proton-transporting ATP synthase complex, catalytic core F(1)

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jr0, PDBe:8jr0, PDBj:8jr0
PDBsum8jr0
PubMed38961288
UniProtP9WPU5|ATPB_MYCTU ATP synthase subunit beta (Gene Name=atpD)

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