Structure of PDB 7nkj Chain B Binding Site BS01

Receptor Information
>7nkj Chain B (length=476) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLGVALNLDEHSVGAVI
LGEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPLGQPIDGQGDIAAET
RRALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGK
TAVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKGTTIASVKRALEEGGA
MEYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYNGKHVLIVFDDLSKQA
DAYRAISLLLRRPPGREAFPGDVFYLHSRLLERCAKLSDELGGGSMTGLP
IIETKANDISAFIPTNVISITDGQCFLESDLFNQGVRPAINVGVSVSRVG
GAAQIKAMKEVAGSLRLDLSQYRELEAFDAASKAQLDRGARLVELLKQPQ
YSPLAVEEQVVAIFLGTQGHLDSVPVEDVQRFESELLEHVKASHSDIFDG
IRETKKLSEEAEEKLVSVINEFKKGF
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 chain7nkj Chain B Residue 600 [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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PDB7nkj Structure of the ATP synthase from Mycobacterium smegmatis provides targets for treating tuberculosis.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		R174 K175 G177 K178 T179 A180 F360 R365 Q435
Binding residue
(residue number reindexed from 1)		R146 K147 G149 K150 T151 A152 F332 R337 Q400
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: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)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nkj, PDBe:7nkj, PDBj:7nkj
PDBsum7nkj
PubMed34782468
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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