Structure of PDB 8jwi Chain A Binding Site BS01

Receptor Information
>8jwi Chain A (length=1164) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KISFFLPFKCLPAQHRKLLFISFVCAVLSGGTLPFFISVFGVILKNINPI
ILSLVSIGLVQFILSMISSYCMDVITSKILKTLKLEYLRSVFYQDGQFHD
NNPGSKLRSDLDFYLEQVSSGIGTKFITIFTYASSFLGLYIWSLIKNARL
TLCITCVFPLIYVCGVICNKKVKLNKKTSLLYNNNTMSIIEEALMGIRTV
ASYCGEKTILNKFNLSETFYSKYILKANFVEALHIGLINGLILVSYAFGF
WYGTRIIINSATNQGASVISILLGVLISMFMLTIILPNITEYMKALEATN
SLYEIINRKPLVENNDDGETLPNIKKIEFKNVRFHYDTRKDVEIYKDLSF
TLKEGKTYAFVGESGCGKSTILKLIERLYDPTEGDIIVNDSHNLKDINLK
WWRSKIGVVSQDPLLFSNSIKNNIKYSLYSLKDLEAMENYLEMKKEYQTI
KDSDVVDVSKKVLIHDFVSSLPDKYDTLVGSNASKLSGGQKQRISIARAI
MRNPKILILDQATSSLDNKSEYLVQKTINNLKGNENRITIIIAHRLSTIR
YANTIFVLSNRNEGSYIIEQGTHDSLMKNKNGIYHLMINNQKPNNLRIIY
KEIFSYKKDVTIIFFSILVAGGLYPVFALLYARYVSTLFDFANLEYNSNK
YSIYILLIAIAMFISETLKNYYNNKIGEKVEKTMKRRLFENILYQEMSFF
DQDKNTPGVLSAHINRDVHLLKTGLVNNIVIFSHFIMLFLVSMVMSFYFC
PIVAAVLTFIYFINMRVFAVRAFKDPSFLIQEAFYNMHTVINYGLEDYFC
NLIEKAIDYKNKGQKRRIIVNAALWGFSQSAQLFINSFAYWFGSFLIKRG
TILVDDFMKSLFTFIFTGSYAGKLMSLKGDSENAKLSFEKYYPLMIRKSN
IDVRDDGGIRINKNLIKGKVDIKDVNFRYISRPNVPIYKNLSFTCDSKKT
TAIVGETGSGKSTFMNLLLRFYDLNGEILLDDINICDYNLRDLRNLFSIV
SQEPMLFNMSIYENIKFGREDATLEDVKRVSKFAAIDEFIESLPNKYDTN
VGPYGKSLSGGQKQRIAIARALLREPKILLLDQATSSLDSNSEKLIEKTI
VDIKDKADKTIITIAHRIASIKRSDKIVVFNNPDRNGTFVQSHGTHDELL
SAQDGIYKKYVKLA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8jwi Chain A Residue 1501 [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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PDB8jwi The structure of Plasmodium falciparum multidrug resistance protein 1 reveals an N-terminal regulatory domain.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		Y387 S415 C417 G418 K419 S420 T421 Q462 S1313 G1315
Binding residue
(residue number reindexed from 1)		Y336 S364 C366 G367 K368 S369 T370 Q411 S1059 G1061
Annotation score5
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:8jwi, PDBe:8jwi, PDBj:8jwi
PDBsum8jwi
PubMed37527341
UniProtQ7K6A5

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