Structure of PDB 8swn Chain A Binding Site BS04

Receptor Information
>8swn Chain A (length=1135) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLPEDRSQHLGEELQGYWDQEVLRAEKDAREPSLTKAIIKCYWKSYVVLG
IFTLIEESTRVVQPIILGKIIGYFENYDPSDSAALYEAHGYAGVLSACTL
VLAILHHLYFYHVQCAGMRLRVAMCHMIYRKALRLSNSAMGKTTTGQIVN
LLSNDVNKFDQVTIFLHFLWAGPLQAIVVTALLWMEIGISCLAGMAVLII
LLPLQSCIGKLFSSLRSKTAAFTDTRIRTMNEVITGIRIIKMYAWEKSFA
DLITNLRRKEISKILRSSYLRGMNLASFFVASKIIVFVTFTTYVFLGNVI
TASRVFVAVSLYGAVRLTVTLFFPSAVEKVSEAFVSIRRIKNFLLLDEIM
IVNVQDFTAFWDKASDTPTLQSLSFTVRPGELLAVVGPVGAGKSSLLSAV
LGELPPNQGQVSVHGRIAYVSQQPWVFSGTVRSNILFGKKYEKERYEKVI
KACALKKDLQLLEDGDLTMIGDRGTTLSGGQKARVNLARAVYQDADIYLL
DDPLSAVDAEVSRHLFELCICQALHEKIRILVTHQLQYLKAASQILILKD
GQMVQKGVGFKAYKNYFTAGAHWFIIIFLILVNLAAQVSYILQDWWLSYW
ANQQSALNTEKLDLNWYLGIYSGLTASTVLFGIVRSLLVFFVLVSSSQTL
HNQMFESILRAPVLFFDRNPIGRILNRFSKDIGHMDDLLPLTYLDFIQTF
LQVIGVVGVAVAVIPWIAIPLVPLGIVFFVLRRYFPVFSHLSSSLQGLWT
IRAYKAEQRFQELFDSHQDLHSEAWFLFLTTSRWFAVRLDAICAVFVIVV
AFGSLILAKTLDAGQVGLALSYALTLMGMFQWCVRQSAEVENMMISVERV
IEYTDLEKEAPWEYQKRPLPSWPHEGVIIFDNVNFSYSLDGPLVLKHLTA
LIKSKEKVGIVGRTGAGKSSLIAALFRLSEPEGKIWIDKILTTEIGLHDL
RKKMSIIPQEPVLFTGTMRKNLDPFNEHSDEELWNALEEVQLKEAIEDLP
GKMDTELAESGSNFSVGQRQLVCLARAILRKNRILIIDQATANVDPRTDE
LIQKKIREKFAHCTVLTIAHRLNTIIDSDKIMVLDSGRLKEYDEPYVLLQ
NRDSLFYKMVQQLGKAEAAALTETAKQVYFKRNYP
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 chain8swn Chain A Residue 1405 [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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PDB8swn Structural basis of prostaglandin efflux by MRP4.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		W419 G448 G450 K451 S452 S453 Q480 S1175 N1176 S1178 G1180
Binding residue
(residue number reindexed from 1)		W361 G390 G392 K393 S394 S395 Q422 S1012 N1013 S1015 G1017
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8swn, PDBe:8swn, PDBj:8swn
PDBsum8swn
PubMed38216659
UniProtF1MUC1

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