Structure of PDB 7niu Chain A Binding Site BS02

Receptor Information
>7niu Chain A (length=1133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLFRYSDWQDKLFMSLGTIMAIAHGSGLPLMMIVFGEMTDKFVDTAGNFG
KILEEEMTRYAYYYSGLGAGVLVAAYIQVSFWTLAAGRQIRKIRQKFFHA
ILRQEIGWFDINDTTELNTRLTDDISKISEGIGDKVGMFFQAVATFFAGF
IVGFIRGWKLTLVIMAISPILGLSAAVWAKILSAFSDKELAAYAKAGAVA
EEALGAIRTVIAFGGQNKELERYQKHLENAKEIGIKKAISANISMGIAFL
LIYASYALAFWYGSTLVISKEYTIGNAMTVFFSILIGAFSVGQAAPCIDA
FANARGAAYVIFDIIDNNPKIDSFSERGHKPDSIKGNLEFNDVHFSYPSR
ANVKILKGLNLKVQSGQTVALVGSSGCGKSTTVQLIQRLYDPDEGTINID
GQDIRNFNVNYLREIIGVVSQEPVLFSTTIAENICYGRGNVTMDEIKKAV
KEANAYEFIMKLPQKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLL
DEATSALDTESEAEVQAALDKAREGRTTIVIAHRLSTVRNADVIAGFEDG
VIVEQGSHSELMKKEGVYFKLVNVPPVSFLKVLKLNKTEWPYFVVGTVCA
IANGGLQPAFSVIFSEIIAIFGPGDDAVKQQKCNIFSLIFLFLGIISFFT
FFLQGFTFGKAGEILTRRLRSMAFKAMLRQDMSWFDDHKNSTGALSTRLA
TDAAQVQGATGTRLALIAQNIANLGTGIIISFIYGWQLTLLLLAVVPIIA
VSGIVEMKLLAGNAKRDKKELEAAGKIATEAIENIRTVVSLTQERKFESM
YVEKLYGPYRNSVQKAHIYGITFSISQAFMYFSYAGCFRFGAYLIVNGHM
RFRDVILVFSAIVFGAVALGHASSFAPDYAKAKLSAAHLFMLFERQPLID
SYSEEGLKPDKFEGNITFNEVVFNYPTRANVPVLQGLSLEVKKGQTLALV
GSSGCGKSTVVQLLERFYDPLAGTVLLDGQEAKKLNVQWLRAQLGIVSQE
PILFDCSIAENIAYGDNSRVVSQDEIVSAAKAANIHPFIETLPHKYETRV
GDKGTQLSGGQKQRIAIARALIRQPQILLLDEATSALDTESEKVVQEALD
KAREGRTCIVIAHRLSTIQNADLIVVFQNGRVK
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 chain7niu Chain A Residue 1302 [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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PDB7niu Structures of ABCB4 provide insight into phosphatidylcholine translocation.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		A310 L314 W317 N752 L759
Binding residue
(residue number reindexed from 1)		A254 L258 W261 N634 L641
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7niu, PDBe:7niu, PDBj:7niu
PDBsum7niu
PubMed34385322
UniProtP21439|MDR3_HUMAN Phosphatidylcholine translocator ABCB4 (Gene Name=ABCB4)

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