2024-11-16_00000066|ligand|8V1G

plasmodium falciparum Niemann-Pick type C1-related protein bound with MMV009108; Electron microscopy 2.98Å
Protein #1 1470 residues (67% resolved)

MFVKNFIHKLKELKQKSLDKFANLLYDYGGYVYDRPCTFIICSLICCLLLTCGFYFKEHEKDIYKLYSISNSYAYETNETINDFFYKSRRCFILVESNVNLLKPKILRELQKFEEGTKDIEVDLSEINECKTNSELPPEQSHVAKELYKTLIQRSEENLKSGKINGSLFDYSDLDENGKSVLSLAGKENNDDTLIEGDNKNDEETSANNNNNEDDNNEDDNNEDDNNEDDNNENDNNNNNEDDNNNDDDDDEDNEEEDEEKQKSLREKLYRKIYEMLKKKKENIVLDENNPNVNFTDYKDDVFYPYQYIPPMLIKADRCKLQNVFGDKNLNIDLREASDGLKKQITYTLEDICEKKYGDCNFSSLFLYYEKGNGYIDYPIKVDNLDFYVNRRTYKEMMFKGILGNMVYEKSGSKYIIKSANAIMTVIPLLNSHTYEPYALAYEKKLIDYVRFYNLDDIIQDEETNDDNDPFIRFHVFTDRSLEDEVDRISKIDNLTRLLLLIGVLLIFMYALFNNVTSVLYRSKPLCAVMGIFCGFLGFLSGSGFLYFLGVKSVPPAETVPFLVIGVGVDDVFVILNSYSLLFMVKDNKKRIQMCLKDSALAITVTTLTNIIAFLISAISPFYSICAFSLFTASSLFFGYLMVLTFLLSFLCIEAKLEKKKRNIFTGTFHLFRSIFMKSSKKNKKENKENNIHDDGDNDNDEKKKDLSLEVKNNEDDYENISIYEWIHNLYLFEESINKKKKNAALVYASNNGMSSNLNNVNEDGFPNPSKIVSMEDVKKRNIKKDDAYINKEDEEGGGYYNKDDNKKKDILGKKQKKNNNNVTLVSKKGEDNELDVYYENLDEKTNDKYKMNNIKSSKLKYDNDKKDGAIINNRPSSDEEYKEEKDKNKINILNDVFNDITIKPNENILLDRGDVIKSSGYDSSYNDLQSSSLPNPSSNEVLNKTTMVYNETDLKDNKKEIKSSKKNVKDIKKSDMIHDDTYDIINSNNKNILLSSNEINNNSNNTNKFNNNSTELATKDTQQFINGHDKNIYLLSSHDNALFYKYIYEEPKGNIGKYFRSLVKNYYVPFLSSRFGKTIVYIMFTIIIAMSIYGCTLMKKGIKYDKAFPVDSYVRRFTTAKIKYFPDFGDFIEVYYFDKHFINKYRGLEKNTKEAASSFLYSDLTDRQIMNSPKINKNVHWENTNLQEELINMHNTLESQEFVTSVANGFTFFLNKNKSSLRKENPQEFYEIFANWLKKDFVGNLFKNDFVFLNGKLVAWRFHYFQKNVDDSEISSKWLKACKQITKLENHNVQMVCFHLSSIFNETDESIIEVTLINLGITILTILVVTAYIIKGFYSCVIIALIIFLIDLCIFGFMCLCGITMNIISMVILVLSVGFSIDHTSHIVQAFSHSMGRTRDEKMKESLHLMIGPVLHSGLSTWFVISTLFFSNKDFTVIFFQTLSLVLFFSITFSSMFLPVLLSSFGPLH

MFVKNFIHKLKELKQKSLDKFANLLYDYGGYVYDRPCTFIICSLICCLLLTCGFYFKEHEKDIYKLYSISNSYAYETNETINDFFYKSRRCFILVESNVNLLKPKILRELQKFEEGTKDIEVDLSEINECKTNSELPPEQSHVAKELYKTLIQRSEENLKSGKINGSLFDYSDLDENGKSVLSLAGKENNDDTLIEGDNKNDEETSANNNNNEDDNNEDDNNEDDNNEDDNNENDNNNNNEDDNNNDDDDDEDNEEEDEEKQKSLREKLYRKIYEMLKKKKENIVLDENNPNVNFTDYKDDVFYPYQYIPPMLIKADRCKLQNVFGDKNLNIDLREASDGLKKQITYTLEDICEKKYGDCNFSSLFLYYEKGNGYIDYPIKVDNLDFYVNRRTYKEMMFKGILGNMVYEKSGSKYIIKSANAIMTVIPLLNSHTYEPYALAYEKKLIDYVRFYNLDDIIQDEETNDDNDPFIRFHVFTDRSLEDEVDRISKIDNLTRLLLLIGVLLIFMYALFNNVTSVLYRSKPLCAVMGIFCGFLGFLSGSGFLYFLGVKSVPPAETVPFLVIGVGVDDVFVILNSYSLLFMVKDNKKRIQMCLKDSALAITVTTLTNIIAFLISAISPFYSICAFSLFTASSLFFGYLMVLTFLLSFLCIEAKLEKKKRNIFTGTFHLFRSIFMKSSKKNKKENKENNIHDDGDNDNDEKKKDLSLEVKNNEDDYENISIYEWIHNLYLFEESINKKKKNAALVYASNNGMSSNLNNVNEDGFPNPSKIVSMEDVKKRNIKKDDAYINKEDEEGGGYYNKDDNKKKDILGKKQKKNNNNVTLVSKKGEDNELDVYYENLDEKTNDKYKMNNIKSSKLKYDNDKKDGAIINNRPSSDEEYKEEKDKNKINILNDVFNDITIKPNENILLDRGDVIKSSGYDSSYNDLQSSSLPNPSSNEVLNKTTMVYNETDLKDNKKEIKSSKKNVKDIKKSDMIHDDTYDIINSNNKNILLSSNEINNNSNNTNKFNNNSTELATKDTQQFINGHDKNIYLLSSHDNALFYKYIYEEPKGNIGKYFRSLVKNYYVPFLSSRFGKTIVYIMFTIIIAMSIYGCTLMKKGIKYDKAFPVDSYVRRFTTAKIKYFPDFGDFIEVYYFDKHFINKYRGLEKNTKEAASSFLYSDLTDRQIMNSPKINKNVHWENTNLQEELINMHNTLESQEFVTSVANGFTFFLNKNKSSLRKENPQEFYEIFANWLKKDFVGNLFKNDFVFLNGKLVAWRFHYFQKNVDDSEISSKWLKACKQITKLENHNVQMVCFHLSSIFNETDESIIEVTLINLGITILTILVVTAYIIKGFYSCVIIALIIFLIDLCIFGFMCLCGITMNIISMVILVLSVGFSIDHTSHIVQAFSHSMGRTRDEKMKESLHLMIGPVLHSGLSTWFVISTLFFSNKDFTVIFFQTLSLVLFFSITFSSMFLPVLLSSFGPLH
Non polymer #2 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 #3 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Non polymer #4 Y6F

InChI=1S/C21H25N3O2S2/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3,(H,22,23)

CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Nc3ccc(c(c3)C)C
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Reference