Structure of PDB 8jwf Chain A Binding Site BS01

Receptor Information
>8jwf Chain A (length=1204) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIKEEVEKELNKKSTAELFRKIKNEKISFFLPFKCLPAQHRKLLFISFVC
AVLSGGTLPFFISVFGVILKNMNLGDDINPIILSLVSIGLVQFILSMISS
YCMDVITSKILKTLKLEYLRSVFYQDGQFHDNNPGSKLRSDLDFYLEQVS
SGIGTKFITIFTYASSFLGLYIWSLIKNARLTLCITCVFPLIYVCGVICN
KKVKLNKKTSLLYNNNTMSIIEEALMGIRTVASYCGEKTILNKFNLSETF
YSKYILKANFVEALHIGLINGLILVSYAFGFWYGTRIIINSAFNGASVIS
ILLGVLISMFMLTIILPNITEYMKALEATNSLYEIINRKPLVENNDDGET
LPNIKKIEFKNVRFHYDTRKDVEIYKDLSFTLKEGKTYAFVGESGCGKST
ILKLIERLYDPTEGDIIVNDSHNLKDINLKWWRSKIGVVSQDPLLFSNSI
KNNIKYSLYSLKDLEAMENLEMKKEYQTIKDSDVVDVSKKVLIHDFVSSL
PDKYDTLVGSNASKLSGGQKQRISIARAIMRNPKILILDEATSSLDNKSE
YLVQKTINNLKGNENRITIIIAHRLSTIRYANTIFVLSNRNEGSYIIEQG
THDSLMKNKNGIYHLMINNQKAPNNLRIIYKEIFSYKKDVTIIFFSILVA
GGLYPVFALLYARYVSTLFDFANLEYNSNKYSIYILLIAIAMFISETLKN
YYNNKIGEKVEKTMKRRLFENILYQEMSFFDQDKNTPGVLSAHINRDVHL
LKTGLVNNIVIFSHFIMLFLVSMVMSFYFCPIVAAVLTFIYFINMRVFAV
RARLTKSKEIEKKEDPSFLIQEAFYNMHTVINYGLEDYFCNLIEKAIDYK
NKGQKRRIIVNAALWGFSQSAQLFINSFAYWFGSFLIKRGTILVDDFMKS
LFTFIFTGSYAGKLMSLKGDSENAKLSFEKYYPLMIRKSNIDVRDDGGIR
INKNLIKGKVDIKDVNFRYISRPNVPIYKNLSFTCDSKKTTAIVGETGSG
KSTFMNLLLRFYDLNGEILLDDINICDYNLRDLRNLFSIVSQEPMLFNMS
IYENIKFGREDATLEDVKRVSKFAAIDEFIESLPNKYDTNVGPYGKSLSG
GQKQRIAIARALLREPKILLLDEATSSLDSNSEKLIEKTIVDIKDKADKT
IITIAHRIASIKRSDKIVVFNNPDRNGTFVQSHGTHDELLSAQDGIYKKY
VKLA
Ligand information
Ligand IDYMZ
InChIInChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
InChIKeyXEEQGYMUWCZPDN-SWLSCSKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O
OpenEye OEToolkits 2.0.6c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@H]([C@@H]3CCCCN3)O
CACTVS 3.385O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
CACTVS 3.385O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
FormulaC17 H16 F6 N2 O
NameMefloquine
ChEMBLCHEMBL411329
DrugBank
ZINCZINC000000897089
PDB chain8jwf Chain A Residue 1500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jwf The structure of Plasmodium falciparum multidrug resistance protein 1 reveals an N-terminal regulatory domain.
Resolution3.64 Å
Binding residue
(original residue number in PDB)		F331 Q1038
Binding residue
(residue number reindexed from 1)		F310 Q872
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.3.44: Transferred entry: 7.6.2.2.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0020020 food vacuole

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jwf, PDBe:8jwf, PDBj:8jwf
PDBsum8jwf
PubMed37527341
UniProtQ7K6A5

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