2024-01-13_00000184|ligand|8P1I

Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution; Electron microscopy 2.97Å
Protein #1 1056 residues (97% resolved)

MPNFFIDRPIFAWVIAIIIMLAGGLSILKLPVAQYPTIAPPAISITAMYPGADAETVQNTVTQVIEQNMNGIDHLMYMSSNGDSTGTATITLTFESGTDPDIAQVQVQNKLALATPLLPQEVQQQGISVEKASSSFLMVVGVINTNGTMNQDDISDYVAANMKDPISRTSGVGDVQLFGSQYAMRIWMDPNKLNNFQLTPVDVISALKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTNTEEFGNILLKVNQDGSQVRLRDVAKIELGGESYDVVAKFNGQPASGLGIKLATGANALDTANAIRAELAKMEPFFPSGMKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFIPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIQKGSHGATTGFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVGMAWLFVRLPSSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTKEKDNVESVFAVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARAMGYFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQLFGMVAQHPDVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLGAAWGGSYVNDFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPFSAFSTSRWEYGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKLPSGIGYDWTGMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVVGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMEKEGKGLIEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQNAVGTGVMGGMVTATILAIFFVPVFFVVVRRRFSKKTEDIEHSHQVEHHLEHHHHHH

MPNFFIDRPIFAWVIAIIIMLAGGLSILKLPVAQYPTIAPPAISITAMYPGADAETVQNTVTQVIEQNMNGIDHLMYMSSNGDSTGTATITLTFESGTDPDIAQVQVQNKLALATPLLPQEVQQQGISVEKASSSFLMVVGVINTNGTMNQDDISDYVAANMKDPISRTSGVGDVQLFGSQYAMRIWMDPNKLNNFQLTPVDVISALKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTNTEEFGNILLKVNQDGSQVRLRDVAKIELGGESYDVVAKFNGQPASGLGIKLATGANALDTANAIRAELAKMEPFFPSGMKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFIPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIQKGSHGATTGFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVGMAWLFVRLPSSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTKEKDNVESVFAVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARAMGYFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQLFGMVAQHPDVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLGAAWGGSYVNDFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPFSAFSTSRWEYGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKLPSGIGYDWTGMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVVGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMEKEGKGLIEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQNAVGTGVMGGMVTATILAIFFVPVFFVVVRRRFSKKTEDIEHSHQVEHHLEHHHHHH
Non polymer #2 PG8

InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/p-1/t19-,20-/m1/s1

CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](CO)O)OC(=O)CCCCCCC
Non polymer #3 WQW

InChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2

c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4CC[NH2+]CC4)Cl
Non polymer #4 WR6

InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1

CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O
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Reference