2026-06-06_00000259|ligand|9WS4

Cyro-EM structure of the ACT-451840-bound PfMDR1; Electron microscopy 3.43Å
Protein #1 1461 residues (80% resolved)

MGSWSHPQFEKGGGSGGGSGGSAWSHPQFEKSGDEVDASSGRMGKEQKEKKDGNLSIKEEVEKELNKKSTAELFRKIKNEKISFFLPFKCLPAQHRKLLFISFVCAVLSGGTLPFFISVFGVILKNMNLGDDINPIILSLVSIGLVQFILSMISSYCMDVITSKILKTLKLEYLRSVFYQDGQFHDNNPGSKLRSDLDFYLEQVSSGIGTKFITIFTYASSFLGLYIWSLIKNARLTLCITCVFPLIYVCGVICNKKVKLNKKTSLLYNNNTMSIIEEALMGIRTVASYCGEKTILNKFNLSETFYSKYILKANFVEALHIGLINGLILVSYAFGFWYGTRIIINSATNQYPNNDFNGASVISILLGVLISMFMLTIILPNITEYMKALEATNSLYEIINRKPLVENNDDGETLPNIKKIEFKNVRFHYDTRKDVEIYKDLSFTLKEGKTYAFVGESGCGKSTILKLIERLYDPTEGDIIVNDSHNLKDINLKWWRSKIGVVSQDPLLFSNSIKNNIKYSLYSLKDLEAMENYYEENTNDTYENKNFSLISNSMTSNELLEMKKEYQTIKDSDVVDVSKKVLIHDFVSSLPDKYDTLVGSNASKLSGGQKQRISIARAIMRNPKILILDEATSSLDNKSEYLVQKTINNLKGNENRITIIIAHRLSTIRYANTIFVLSNRERSDNNNNNNNDDNNNNNNNNNNKINNEGSYIIEQGTHDSLMKNKNGIYHLMINNQKISSNKSSNNGNDNGSDNKSSAYKDSDTGNDADNMNSLSIHENENISNNRNCKNTAENEKEEKVPFFKRMFRRKKKAPNNLRIIYKEIFSYKKDVTIIFFSILVAGGLYPVFALLYARYVSTLFDFANLEYNSNKYSIYILLIAIAMFISETLKNYYNNKIGEKVEKTMKRRLFENILYQEMSFFDQDKNTPGVLSAHINRDVHLLKTGLVNNIVIFSHFIMLFLVSMVMSFYFCPIVAAVLTFIYFINMRVFAVRARLTKSKEIEKKENMSSGVFAFSSDDEMFKDPSFLIQEAFYNMHTVINYGLEDYFCNLIEKAIDYKNKGQKRRIIVNAALWGFSQSAQLFINSFAYWFGSFLIKRGTILVDDFMKSLFTFIFTGSYAGKLMSLKGDSENAKLSFEKYYPLMIRKSNIDVRDDGGIRINKNLIKGKVDIKDVNFRYISRPNVPIYKNLSFTCDSKKTTAIVGETGSGKSTFMNLLLRFYDLKNDHIILKNDMTNFQDYQNNNNNSLVLKNVNEFSNQSGSAEDYTVFNNNGEILLDDINICDYNLRDLRNLFSIVSQEPMLFNMSIYENIKFGREDATLEDVKRVSKFAAIDEFIESLPNKYDTNVGPYGKSLSGGQKQRIAIARALLREPKILLLDEATSSLDSNSEKLIEKTIVDIKDKADKTIITIAHRIASIKRSDKIVVFNNPDRNGTFVQSHGTHDELLSAQDGIYKKYVKLAK

MGSWSHPQFEKGGGSGGGSGGSAWSHPQFEKSGDEVDASSGRMGKEQKEKKDGNLSIKEEVEKELNKKSTAELFRKIKNEKISFFLPFKCLPAQHRKLLFISFVCAVLSGGTLPFFISVFGVILKNMNLGDDINPIILSLVSIGLVQFILSMISSYCMDVITSKILKTLKLEYLRSVFYQDGQFHDNNPGSKLRSDLDFYLEQVSSGIGTKFITIFTYASSFLGLYIWSLIKNARLTLCITCVFPLIYVCGVICNKKVKLNKKTSLLYNNNTMSIIEEALMGIRTVASYCGEKTILNKFNLSETFYSKYILKANFVEALHIGLINGLILVSYAFGFWYGTRIIINSATNQYPNNDFNGASVISILLGVLISMFMLTIILPNITEYMKALEATNSLYEIINRKPLVENNDDGETLPNIKKIEFKNVRFHYDTRKDVEIYKDLSFTLKEGKTYAFVGESGCGKSTILKLIERLYDPTEGDIIVNDSHNLKDINLKWWRSKIGVVSQDPLLFSNSIKNNIKYSLYSLKDLEAMENYYEENTNDTYENKNFSLISNSMTSNELLEMKKEYQTIKDSDVVDVSKKVLIHDFVSSLPDKYDTLVGSNASKLSGGQKQRISIARAIMRNPKILILDEATSSLDNKSEYLVQKTINNLKGNENRITIIIAHRLSTIRYANTIFVLSNRERSDNNNNNNNDDNNNNNNNNNNKINNEGSYIIEQGTHDSLMKNKNGIYHLMINNQKISSNKSSNNGNDNGSDNKSSAYKDSDTGNDADNMNSLSIHENENISNNRNCKNTAENEKEEKVPFFKRMFRRKKKAPNNLRIIYKEIFSYKKDVTIIFFSILVAGGLYPVFALLYARYVSTLFDFANLEYNSNKYSIYILLIAIAMFISETLKNYYNNKIGEKVEKTMKRRLFENILYQEMSFFDQDKNTPGVLSAHINRDVHLLKTGLVNNIVIFSHFIMLFLVSMVMSFYFCPIVAAVLTFIYFINMRVFAVRARLTKSKEIEKKENMSSGVFAFSSDDEMFKDPSFLIQEAFYNMHTVINYGLEDYFCNLIEKAIDYKNKGQKRRIIVNAALWGFSQSAQLFINSFAYWFGSFLIKRGTILVDDFMKSLFTFIFTGSYAGKLMSLKGDSENAKLSFEKYYPLMIRKSNIDVRDDGGIRINKNLIKGKVDIKDVNFRYISRPNVPIYKNLSFTCDSKKTTAIVGETGSGKSTFMNLLLRFYDLKNDHIILKNDMTNFQDYQNNNNNSLVLKNVNEFSNQSGSAEDYTVFNNNGEILLDDINICDYNLRDLRNLFSIVSQEPMLFNMSIYENIKFGREDATLEDVKRVSKFAAIDEFIESLPNKYDTNVGPYGKSLSGGQKQRIAIARALLREPKILLLDEATSSLDSNSEKLIEKTIVDIKDKADKTIITIAHRIASIKRSDKIVVFNNPDRNGTFVQSHGTHDELLSAQDGIYKKYVKLAK
Non polymer #2 A1EYJ

InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/t44-/m0/s1

CC(=O)N1CCN(CC1)c2ccc(cc2)CN([C@@H](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C
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Reference