Structure of PDB 6s7p Chain A Binding Site BS01

Receptor Information
>6s7p Chain A (length=1128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLTLFRYSDWQDKLFMSLGTIMAIAHGSGLPLMMIVFGEMTDKPGKILEE
EMTRYAYYYSGLGAGVLVAAYIQVSFWTLAAGRQIRKIRQKFFHAILRQE
IGWFDINDTTELNTRLTDDISKISEGIGDKVGMFFQAVATFFAGFIVGFI
RGWKLTLVIMAISPILGLSAAVWAKILSAFSDKELAAYAKAGAVAEEALG
AIRTVIAFGGQNKELERYQKHLENAKEIGIKKAISANISMGIAFLLIYAS
YALAFWYGSTLVISKEYTIGNAMTVFFSILIGAFSVGQAAPCIDAFANAR
GAAYVIFDIIDNNPKIDSFSERGHKPDSIKGNLEFNDVHFSYPSRANVKI
LKGLNLKVQSGQTVALVGSSGCGKSTTVQLIQRLYDPDEGTINIDGQDIR
NFNVNYLREIIGVVSQEPVLFSTTIAENICYGRGNVTMDEIKKAVKEANA
YEFIMKLPQKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDQATS
ALDTESEAEVQAALDKAREGRTTIVIAHRLSTVRNADVIAGFEDGVIVEQ
GSHSELMKKEGVYFKLVNVPPVSFLKVLKLNKTEWPYFVVGTVCAIANGG
LQPAFSVIFSEIIAIFGPGDDAVKQQKCNIFSLIFLFLGIISFFTFFLQG
FTFGKAGEILTRRLRSMAFKAMLRQDMSWFDDHKNSTGALSTRLATDAAQ
VQGATGTRLALIAQNIANLGTGIIISFIYGWQLTLLLLAVVPIIAVSGIV
EMKLLAGNAKRDKKELEAAGKIATEAIENIRTVVSLTQERKFESMYVEKL
YGPYRNSVQKAHIYGITFSISQAFMYFSYAGCFRFGAYLIVNGHMRFRDV
ILVFSAIVFGAVALGHASSFAPDYAKAKLSAAHLFMLFERQPLIDSYSEE
GLKPDKFEGNITFNEVVFNYPTRANVPVLQGLSLEVKKGQTLALVGSSGC
GKSTVVQLLERFYDPLAGTVLLDGQEAKKLNVQWLRAQLGIVSQEPILFD
CSIAENIAYGDNSRVVSQDEIVSAAKAANIHPFIETLPHKYETRVGDKGT
QLSGGQKQRIAIARALIRQPQILLLDQATSALDTESEKVVQEALDKAREG
RTCIVIAHRLSTIQNADLIVVFQNGRVK
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 chain6s7p Chain A Residue 1301 [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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PDB6s7p Structure of the human lipid exporter ABCB4 in a lipid environment.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y403 S405 R406 G432 G434 K435 S436 Q477 F1156 S1176 G1177 Q1179
Binding residue
(residue number reindexed from 1)		Y342 S344 R345 G371 G373 K374 S375 Q416 F1033 S1053 G1054 Q1056
Annotation score5
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:6s7p, PDBe:6s7p, PDBj:6s7p
PDBsum6s7p
PubMed31873305
UniProtP21439|MDR3_HUMAN Phosphatidylcholine translocator ABCB4 (Gene Name=ABCB4)

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