Structure of PDB 7niw Chain A Binding Site BS05

Receptor Information
>7niw Chain A (length=1140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLFRYSDWQDKLFMSLGTIMAIAHGSGLPLMMIVFGEMTDKFVDTAGNFS
FPVPGKILEEEMTRYAYYYSGLGAGVLVAAYIQVSFWTLAAGRQIRKIRQ
KFFHAILRQEIGWFDINDTTELNTRLTDDISKISEGIGDKVGMFFQAVAT
FFAGFIVGFIRGWKLTLVIMAISPILGLSAAVWAKILSAFSDKELAAYAK
AGAVAEEALGAIRTVIAFGGQNKELERYQKHLENAKEIGIKKAISANISM
GIAFLLIYASYALAFWYGSTLVISKEYTIGNAMTVFFSILIGAFSVGQAA
PCIDAFANARGAAYVIFDIIDNNPKIDSFSERGHKPDSIKGNLEFNDVHF
SYPSRANVKILKGLNLKVQSGQTVALVGSSGCGKSTTVQLIQRLYDPDEG
TINIDGQDIRNFNVNYLREIIGVVSQEPVLFSTTIAENICYGRGNVTMDE
IKKAVKEANAYEFIMKLPQKFDTLVGERGAQLSGGQKQRIAIARALVRNP
KILLLDQATSALDTESEAEVQAALDKAREGRTTIVIAHRLSTVRNADVIA
GFEDGVIVEQGSHSELMKKEGVYFKLVNANVPPVSFLKVLKLNKTEWPYF
VVGTVCAIANGGLQPAFSVIFSEIIAIFGPGDDAVKQQKCNIFSLIFLFL
GIISFFTFFLQGFTFGKAGEILTRRLRSMAFKAMLRQDMSWFDDHKNSTG
ALSTRLATDAAQVQGATGTRLALIAQNIANLGTGIIISFIYGWQLTLLLL
AVVPIIAVSGIVEMKLLAGNAKRDKKELEAAGKIATEAIENIRTVVSLTQ
ERKFESMYVEKLYGPYRNSVQKAHIYGITFSISQAFMYFSYAGCFRFGAY
LIVNGHMRFRDVILVFSAIVFGAVALGHASSFAPDYAKAKLSAAHLFMLF
ERQPLIDSYSEEGLKPDKFEGNITFNEVVFNYPTRANVPVLQGLSLEVKK
GQTLALVGSSGCGKSTVVQLLERFYDPLAGTVLLDGQEAKKLNVQWLRAQ
LGIVSQEPILFDCSIAENIAYGDNSRVVSQDEIVSAAKAANIHPFIETLP
HKYETRVGDKGTQLSGGQKQRIAIARALIRQPQILLLDQATSALDTESEK
VVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVK
Ligand information
Ligand IDDLP
InChIInChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
InChIKeyFVXDQWZBHIXIEJ-LNDKUQBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CACTVS 3.341CCCCCC=CCC=CCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CCCCCCC\C=C/C\C=C/CCCCC
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
CACTVS 3.341CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C\CCCCC
FormulaC44 H80 N O8 P
Name1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
ChEMBL
DrugBankDB04372
ZINC
PDB chain7niw Chain A Residue 1308 [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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PDB7niw Structures of ABCB4 provide insight into phosphatidylcholine translocation.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		S224 W234 M301 F305 I308 Y312 F337 F345 Q349 F728 F993
Binding residue
(residue number reindexed from 1)		S173 W183 M250 F254 I257 Y261 F286 F294 Q298 F617 F882
Annotation score1
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005548 phospholipid transporter activity
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0090554 phosphatidylcholine floppase activity
GO:0099038 ceramide floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006869 lipid transport
GO:0032376 positive regulation of cholesterol transport
GO:0032782 bile acid secretion
GO:0045332 phospholipid translocation
GO:0055085 transmembrane transport
GO:0055088 lipid homeostasis
GO:0061092 positive regulation of phospholipid translocation
GO:0099040 ceramide translocation
GO:1901557 response to fenofibrate
GO:1903413 cellular response to bile acid
GO:2001140 positive regulation of phospholipid transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0030136 clathrin-coated vesicle
GO:0031410 cytoplasmic vesicle
GO:0045121 membrane raft
GO:0046581 intercellular canaliculus
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7niw, PDBe:7niw, PDBj:7niw
PDBsum7niw
PubMed34385322
UniProtP21439|MDR3_HUMAN Phosphatidylcholine translocator ABCB4 (Gene Name=ABCB4)

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