Structure of PDB 7niw Chain A Binding Site BS02

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 IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(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
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7niw Chain A Residue 1304 [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)		W317 N752 L756 L759
Binding residue
(residue number reindexed from 1)		W266 N641 L645 L648
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

View graph for
Molecular Function
View graph for
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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