Structure of PDB 7niw Chain A Binding Site BS04

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 IDX2N
InChIInChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKeyRAGOYPUPXAKGKH-XAKZXMRKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
ACDLabs 10.04O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C
OpenEye OEToolkits 1.6.1CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F
OpenEye OEToolkits 1.6.1CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F
CACTVS 3.352CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
FormulaC37 H42 F2 N8 O4
NamePOSACONAZOLE
ChEMBLCHEMBL1397
DrugBankDB01263
ZINCZINC000003938482
PDB chain7niw Chain A Residue 1306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7niw Structures of ABCB4 provide insight into phosphatidylcholine translocation.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		M301 I342 F345 F769 Q772 Q837 Y952 F982 V985 H989 F993
Binding residue
(residue number reindexed from 1)		M250 I291 F294 F658 Q661 Q726 Y841 F871 V874 H878 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

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)

[Back to BioLiP]