2024-05-18_00000021|ligand|8J0S

Cryo-EM structure of Mycobacterium tuberculosis ATP synthase in complex with bedaquiline(BDQ); Electron microscopy 2.58Å
Protein #1 250 residues (95% resolved)

MTETILAAQIEVGEHHTATWLGMTVNTDTVLSTAIAGLIVIALAFYLRAKVTSTDVPGGVQLFFEAITIQMRNQVESAIGMRIAPFVLPLAVTIFVFILISNWLAVLPVQYTDKHGHTTELLKSAAADINYVLALALFVFVCYHTAGIWRRGIVGHPIKLLKGHVTLLAPINLVEEVAKPISLSLRLFGNIFAGGILVALIALFPPYIMWAPNAIWKAFDLFVGAIQAFIFALLTILYFSQAMELEEEHH

MTETILAAQIEVGEHHTATWLGMTVNTDTVLSTAIAGLIVIALAFYLRAKVTSTDVPGGVQLFFEAITIQMRNQVESAIGMRIAPFVLPLAVTIFVFILISNWLAVLPVQYTDKHGHTTELLKSAAADINYVLALALFVFVCYHTAGIWRRGIVGHPIKLLKGHVTLLAPINLVEEVAKPISLSLRLFGNIFAGGILVALIALFPPYIMWAPNAIWKAFDLFVGAIQAFIFALLTILYFSQAMELEEEHH
Protein #2 549 residues (97% resolved)

MAELTIPADDIQSAIEEYVSSFTADTSREEVGTVVDAGDGIAHVEGLPSVMTQELLEFPGGILGVALNLDEHSVGAVILGDFENIEEGQQVKRTGEVLSVPVGDGFLGRVVNPLGQPIDGRGDVDSDTRRALELQAPSVVHRQGVKEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQRQNWESGDPKKQVRCVYVAIGQKGTTIAAVRRTLEEGGAMDYTTIVAAAASESAGFKWLAPYTGSAIAQHWMYEGKHVLIIFDDLTKQAEAYRAISLLLRRPPGREAYPGDVFYLHSRLLERCAKLSDDLGGGSLTGLPIIETKANDISAYIPTNVISITDGQCFLETDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLDAASKAQLERGARLVELLKQPQSQPMPVEEQVVSIFLGTGGHLDSVPVEDVRRFETELLDHMRASEEEILTEIRDSQKLTEEAADKLTEVIKNFKKGFAATGGGSVVPDEHVEALDEDKLAKEAVKVKKPAPKKKK

MAELTIPADDIQSAIEEYVSSFTADTSREEVGTVVDAGDGIAHVEGLPSVMTQELLEFPGGILGVALNLDEHSVGAVILGDFENIEEGQQVKRTGEVLSVPVGDGFLGRVVNPLGQPIDGRGDVDSDTRRALELQAPSVVHRQGVKEPLQTGIKAIDAMTPIGRGQRQLIIGDRKTGKTAVCVDTILNQRQNWESGDPKKQVRCVYVAIGQKGTTIAAVRRTLEEGGAMDYTTIVAAAASESAGFKWLAPYTGSAIAQHWMYEGKHVLIIFDDLTKQAEAYRAISLLLRRPPGREAYPGDVFYLHSRLLERCAKLSDDLGGGSLTGLPIIETKANDISAYIPTNVISITDGQCFLETDLFNQGVRPAINVGVSVSRVGGAAQIKAMKEVAGSLRLDLSQYRELEAFAAFASDLDAASKAQLERGARLVELLKQPQSQPMPVEEQVVSIFLGTGGHLDSVPVEDVRRFETELLDHMRASEEEILTEIRDSQKLTEEAADKLTEVIKNFKKGFAATGGGSVVPDEHVEALDEDKLAKEAVKVKKPAPKKKK
Protein #3 486 residues (97% resolved)

MTTTAEKTDRPGKPGSSDTSGRVVRVTGPVVDVEFPRGSIPELFNALHAEITFESLAKTLTLEVAQHLGDNLVRTISLQPTDGLVRGVEVIDTGRSISVPVGEGVKGHVFNALGDCLDEPGYGEKFEHWSIHRKPPAFEELEPRTEMLETGLKVVDLLTPYVRGGKIALFGGAGVGKTVLIQEMINRIARNFGGTSVFAGVGERTREGNDLWVELAEANVLKDTALVFGQMDEPPGTRMRVALSALTMAEWFRDEQGQDVLLFIDNIFRFTQAGSEVSTLLGRMPSAVGYQPTLADEMGELQERITSTRGRSITSMQAVYVPADDYTDPAPATTFAHLDATTELSRAVFSKGIFPAVDPLASSSTILDPSVVGDEHYRVAQEVIRILQRYKDLQDIIAILGIDELSEEDKQLVNRARRIERFLSQNMMAAEQFTGQPGSTVPVKETIEAFDRLCKGDFDHVPEQAFFLIGGLDDLAKKAESLGAKL

MTTTAEKTDRPGKPGSSDTSGRVVRVTGPVVDVEFPRGSIPELFNALHAEITFESLAKTLTLEVAQHLGDNLVRTISLQPTDGLVRGVEVIDTGRSISVPVGEGVKGHVFNALGDCLDEPGYGEKFEHWSIHRKPPAFEELEPRTEMLETGLKVVDLLTPYVRGGKIALFGGAGVGKTVLIQEMINRIARNFGGTSVFAGVGERTREGNDLWVELAEANVLKDTALVFGQMDEPPGTRMRVALSALTMAEWFRDEQGQDVLLFIDNIFRFTQAGSEVSTLLGRMPSAVGYQPTLADEMGELQERITSTRGRSITSMQAVYVPADDYTDPAPATTFAHLDATTELSRAVFSKGIFPAVDPLASSSTILDPSVVGDEHYRVAQEVIRILQRYKDLQDIIAILGIDELSEEDKQLVNRARRIERFLSQNMMAAEQFTGQPGSTVPVKETIEAFDRLCKGDFDHVPEQAFFLIGGLDDLAKKAESLGAKL
Protein #4 305 residues (94% resolved)

MAATLRELRGRIRSAGSIKKITKAQELIATSRIARAQARLESARPYAFEITRMLTTLAAEAALDHPLLVERPEPKRAGVLVVSSDRGLCGAYNANIFRRSEELFSLLREAGKQPVLYVVGRKAQNYYSFRNWNITESWMGFSEQPTYENAAEIASTLVDAFLLGTDNGEDQRSDSGEGVDELHIVYTEFKSMLSQSAEAHRIAPMVVEYVEEDIGPRTLYSFEPDATMLFESLLPRYLTTRVYAALLESAASELASRQRAMKSATDNADDLIKALTLMANRERQAQITQEISEIVGGANALAEAR

MAATLRELRGRIRSAGSIKKITKAQELIATSRIARAQARLESARPYAFEITRMLTTLAAEAALDHPLLVERPEPKRAGVLVVSSDRGLCGAYNANIFRRSEELFSLLREAGKQPVLYVVGRKAQNYYSFRNWNITESWMGFSEQPTYENAAEIASTLVDAFLLGTDNGEDQRSDSGEGVDELHIVYTEFKSMLSQSAEAHRIAPMVVEYVEEDIGPRTLYSFEPDATMLFESLLPRYLTTRVYAALLESAASELASRQRAMKSATDNADDLIKALTLMANRERQAQITQEISEIVGGANALAEAR
Protein #5 121 residues (98% resolved)

MAELNVEIVAVDRNIWSGTAKFLFTRTTVGEIGILPRHIPLVAQLVDDAMVRVEREGEKDLRIAVDGGFLSVTEEGVSILAESAEFESEIDEAAAKQDSESDDPRIAARGRARLRAVGAID

MAELNVEIVAVDRNIWSGTAKFLFTRTTVGEIGILPRHIPLVAQLVDDAMVRVEREGEKDLRIAVDGGFLSVTEEGVSILAESAEFESEIDEAAAKQDSESDDPRIAARGRARLRAVGAID
Protein #6 81 residues (100% resolved)

MDPTIAAGALIGGGLIMAGGAIGAGIGDGVAGNALISGVARQPEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPVK

MDPTIAAGALIGGGLIMAGGAIGAGIGDGVAGNALISGVARQPEAQGRLFTPFFITVGLVEAAYFINLAFMALFVFATPVK
Protein #7 171 residues (84% resolved)

MGEVSAIVLAASQAAEEGGESSNFLIPNGTFFVVLAIFLVVLAVIGTFVVPPILKVLRERDAMVAKTLADNKKSDEQFAAAQADYDEAMTEARVQASSLRDNARADGRKVIEDARVRAEQQVASTLQTAHEQLKRERDAVELDLRAHVGTMSATLASRILGVDLTASAATR

MGEVSAIVLAASQAAEEGGESSNFLIPNGTFFVVLAIFLVVLAVIGTFVVPPILKVLRERDAMVAKTLADNKKSDEQFAAAQADYDEAMTEARVQASSLRDNARADGRKVIEDARVRAEQQVASTLQTAHEQLKRERDAVELDLRAHVGTMSATLASRILGVDLTASAATR
Protein #8 446 residues (100% resolved)

MSTFIGQLFGFAVIVYLVWRFIVPLVGRLMSARQDTVRQQLADAAAAADRLAEASQAHTKALEDAKSEAHRVVEEARTDAERIAEQLEAQADVEAERIKMQGARQVDLIRAQLTRQLRLELGHESVRQARELVRNHVADQAQQSATVDRFLDQLDAMAPATADVDYPLLAKMRSASRRALTSLVDWFGTMAQDLDHQGLTTLAGELVSVARLLDREAVVTRYLTVPAEDATPRIRLIERLVSGKVGAPTLEVLRTAVSKRWSANSDLIDAIEHVSRQALLELAERAGQVDEVEDQLFRFSRILDVQPRLAILLGDCAVPAEGRVRLLRKVLERADSTVNPVVVALLSHTVELLRGQAVEEAVLFLAEVAVARRGEIVAQVGAAAELSDAQRTRLTEVLSRIYGHPVTVQLHIDAALLGGLSIAVGDEVIDGTLSSRLAAAEARLPD

MSTFIGQLFGFAVIVYLVWRFIVPLVGRLMSARQDTVRQQLADAAAAADRLAEASQAHTKALEDAKSEAHRVVEEARTDAERIAEQLEAQADVEAERIKMQGARQVDLIRAQLTRQLRLELGHESVRQARELVRNHVADQAQQSATVDRFLDQLDAMAPATADVDYPLLAKMRSASRRALTSLVDWFGTMAQDLDHQGLTTLAGELVSVARLLDREAVVTRYLTVPAEDATPRIRLIERLVSGKVGAPTLEVLRTAVSKRWSANSDLIDAIEHVSRQALLELAERAGQVDEVEDQLFRFSRILDVQPRLAILLGDCAVPAEGRVRLLRKVLERADSTVNPVVVALLSHTVELLRGQAVEEAVLFLAEVAVARRGEIVAQVGAAAELSDAQRTRLTEVLSRIYGHPVTVQLHIDAALLGGLSIAVGDEVIDGTLSSRLAAAEARLPD
Non polymer #9 ADP

InChI=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

c1nc(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
Non polymer #10 ATP

InChI=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

c1nc(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
Non polymer #11 BQ1

InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O
Non polymer #12 MG

InChI=1S/Mg/q+2

[Mg+2]
Download coordinates
Reference