Structure of PDB 6foc Chain A Binding Site BS01

Receptor Information
>6foc Chain A (length=481) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGTVIDAGDGIAHVEGLPSVMTQELLEFPGGVLGVALNLDEHSVGAVILG
EFEKIEEGQQVKRTGEVLSVPVGDAFLGRVVNPLGQPIDGQGDIAAETRR
ALELQAPSVVQRQSVSEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKTA
VCVDTILNQRVRCVYVAIGQKGTTIASVKRALEEGGAMEYTTIVAAPASD
AAGFKWLAPYTGSAIGQHWMYNGKHVLIVFDDLSKQADAYRAISLLLRRP
PGREAFPGDVFYLHSRLLERCAKLSDELGGGSMTGLPIIETKANDISAFI
PTNVISITDGQCFLESDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAG
SLRLDLSQYRELEAFAAFASDLDAASKAQLDRGARLVELLKQPQYSPLAV
EEQVVAIFLGTQGHLDSVPVEDVQRFESELLEHVKASHSDIFDGIRETKK
LSEEAEEKLVSVINEFKKGFAAAAAAAAAAA
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 chain6foc Chain A Residue 1600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6foc The structure of the catalytic domain of the ATP synthase fromMycobacterium smegmatisis a target for developing antitubercular drugs.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		K175 T176 G177 K178 T179 R365 Q433 Q435
Binding residue
(residue number reindexed from 1)		K145 T146 G147 K148 T149 R324 Q392 Q394
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K178 Q211 K212 R376
Catalytic site (residue number reindexed from 1) K148 Q170 K171 R335
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:6foc, PDBe:6foc, PDBj:6foc
PDBsum6foc
PubMed30683723
UniProtA0R202|ATPA_MYCS2 ATP synthase subunit alpha (Gene Name=atpA)

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