Structure of PDB 7nkh Chain C Binding Site BS02

Receptor Information
>7nkh Chain C (length=492) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLGVALNLDEHSVGAVIL
GEFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPLGQPIDGQGDIAAETR
RALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKT
AVCVDTILNQREAWLTGDPKQQVRCVYVAIGQKGTTIASVKRALEEGGAM
EYTTIVAAPASDAAGFKWLAPYTGSAIGQHWMYNGKHVLIVFDDLSKQAD
AYRAISLLLRRPPGREAFPGDVFYLHSRLLERCAKLSDELGGGSMTGLPI
IETKANDISAFIPTNVISITDGQCFLESDLFNQGVRPAINVGVSVSRVGG
AAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLDAASKAQLDRGARLVE
LLKQPQYSPLAVEEQVVAIFLGTQGHLDSVPVEDVQRFESELLEHVKASH
SDIFDGIRETKKLSEEAEEKLVSVINEFKKGFQASDGSSVVV
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 chain7nkh Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nkh Structure of the ATP synthase from Mycobacterium smegmatis provides targets for treating tuberculosis.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		V374 S375 R376
Binding residue
(residue number reindexed from 1)		V345 S346 R347
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:7nkh, PDBe:7nkh, PDBj:7nkh
PDBsum7nkh
PubMed34782468
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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