2024-02-03_00000194|ligand|8SHC

Pendrin in complex with Niflumic acid; Electron microscopy 3.00Å
Protein #1 780 residues (79% resolved)

MAAPGSRLEPPPLPEYSCSYVVSRPVYSELAFQQQYERRLQERKTLRESLAKRCSCSRKRTLGVLKTLLPVLDWLPKYRIKEWLLSDIISGVSTGLVGTLQGMAYALLAAVPVGYGLYSAFFPILTYFIFGTSRHISVGPFPVVSLMVGSVVLSMAPDEHFIISSSNGTALNTTVIDFAARDAARVLIASTLTLLVGIIQLIFGGLQIGFIVRYLADPLVGGFTTAAAFQVLVSQLKIVLNVSTKNYNGILSIIYTLIEIFQNIGNTNLADFIAGLLTIIICMAVKELNDRFKHKIPVPIPIEVIVTIIATAISYAVNLEKNYNAGIVKSIPRGFLPPEIPPISLFSEMLTASFSIAVVAYAIAVSVGKVYAIKYDYTIDGNQEFIAFGISNIFSGFFSCFVATTALSRTAVQESTGGKTQIAGIISAAVVMIAIVALGKLLEPLQKSVLAAVVIANLKGMFMQVCDVPRLWRQNKTDAVIWVFTCIASIILGLDLGLLAGLMFGFLTVVVRVQFPSWNSLGSIPNTDIYRSTKDYKNIEEPEGVKILRFSSPIFYGNVDGLKKCIKSTVGFDAIRVYNKRLKALRKIQKLIKKGQLRATKNGIISDAGSSNNAFEPDEDIEDPEELDIPTKEIEIQVDWNSELPVKVNVPKVPIHSLVLDCGAVSFLDVVGVRSLRMIVKEFQRIDVHVYFASLQDHVIEKLEQCGFFNDSIRKDIFFLTVHDAILHLRSQVKSQEVQDSILETITLIQDCKDPLELMEAELIEEELDVQDEAMRRLAS

MAAPGSRLEPPPLPEYSCSYVVSRPVYSELAFQQQYERRLQERKTLRESLAKRCSCSRKRTLGVLKTLLPVLDWLPKYRIKEWLLSDIISGVSTGLVGTLQGMAYALLAAVPVGYGLYSAFFPILTYFIFGTSRHISVGPFPVVSLMVGSVVLSMAPDEHFIISSSNGTALNTTVIDFAARDAARVLIASTLTLLVGIIQLIFGGLQIGFIVRYLADPLVGGFTTAAAFQVLVSQLKIVLNVSTKNYNGILSIIYTLIEIFQNIGNTNLADFIAGLLTIIICMAVKELNDRFKHKIPVPIPIEVIVTIIATAISYAVNLEKNYNAGIVKSIPRGFLPPEIPPISLFSEMLTASFSIAVVAYAIAVSVGKVYAIKYDYTIDGNQEFIAFGISNIFSGFFSCFVATTALSRTAVQESTGGKTQIAGIISAAVVMIAIVALGKLLEPLQKSVLAAVVIANLKGMFMQVCDVPRLWRQNKTDAVIWVFTCIASIILGLDLGLLAGLMFGFLTVVVRVQFPSWNSLGSIPNTDIYRSTKDYKNIEEPEGVKILRFSSPIFYGNVDGLKKCIKSTVGFDAIRVYNKRLKALRKIQKLIKKGQLRATKNGIISDAGSSNNAFEPDEDIEDPEELDIPTKEIEIQVDWNSELPVKVNVPKVPIHSLVLDCGAVSFLDVVGVRSLRMIVKEFQRIDVHVYFASLQDHVIEKLEQCGFFNDSIRKDIFFLTVHDAILHLRSQVKSQEVQDSILETITLIQDCKDPLELMEAELIEEELDVQDEAMRRLAS
Non polymer #2 AV0

InChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1

CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #4 CLR

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Non polymer #5 LBN

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CCCCCCCCC
Non polymer #6 NFL

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
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Reference