Structure of PDB 8xok Chain A Binding Site BS09

Receptor Information
>8xok Chain A (length=1206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVKPNPLQDANLCSRVFFWWLNPLFKIGHKRRLEEDDMYSVLPEDRSQH
LGEELQGFWDKEVLRAENDAQKPSLTRAIIKCYWKSYLVLGIFTLIEESA
KVIQPIFLGKIINYFENYDPMDSVALNTAYAYATVLTFCTLILAILHHLY
FYHVQCAGMRLRVAMCHMIYRKALRLSNMAMGKTTTGQIVNLLSNDVNKF
DQVTVFLHFLWAGPLQAIAVTALLWMEIGISCLAGMAVLIILLPLQSCFG
KLFSSLRSKTATFTDARIRTMNEVITGIRIIKMYAWEKSFSNLITNLRKK
EISKILRSSCLRGMNLASFFSASKIIVFVTFTTYVLLGSVITASRVFVAV
TLYGAVRLTVTLFFPSAIERVSEAIVSIRRIQTFLLLDEISQRNRQLPSD
GKKMVHVQDFTAFWDKASETPTLQGLSFTVRPGELLAVVGPVGAGKSSLL
SAVLGELAPSHGLVSVHGRIAYVSQQPWVFSGTLRSNILFGKKYEKERYE
KVIKACALKKDLQLLEDGDLTVIGDRGTTLSGGQKARVNLARAVYQDADI
YLLDDPLSAVDAEVSRHLFELCICQILHEKITILVTHQLQYLKAASQILI
LKDGKMVQKGTYTEFLKSEGKVGFQAYKNYFRAGAHWIVFIFLILLNTAA
QVAYVLQDWWLSYWANKQSMLNVTVNGGGNVTEKLDLNWYLGIYSGLTVA
TVLFGIARSLLVFYVLVNSSQTLHNKMFESILKAPVLFFDRNPIGRILNR
FSKDIGHLDDLLPLTFLDFIQTLLQVVGVVSVAVAVIPWIAIPLVPLGII
FIFLRRYFLETSRDVKRLESTTRSPVFSHLSSSLQGLWTIRAYKAEERCQ
ELFDAHQDLHSEAWFLFLTTSRWFAVRLDAICAMFVIIVAFGSLILAKTL
DAGQVGLALSYALTLMGMFQWCVRQSAEVENMMISVERVIEYTDLEKEAP
WEYQKRPPPAWPHEGVIIFDNVNFMYSPGGPLVLKHLTALIKSQEKVGIV
GRTGAGKSSLISALFRLSEPEGKIWIDKILTTEIGLHDLRKKMSIIPQEP
VLFTGTMRKNLDPFNEHTDEELWNALQEVQLKETIEDLPGKMDTELAESG
SNFSVGQRQLVCLARAILRKNQILIIDEATANVDPRTDELIQKKIREKFA
HCTVLTIAHRLNTIIDSDKIMVLDSGRLKEYDEPYVLLQNKESLFYKMVQ
QLGKAE
Ligand information
Ligand IDDU0
InChIInChI=1S/C32H52O5/c1-20-7-13-32(36-19-20)21(2)29-28(37-32)16-27-25-6-5-23-15-24(35-14-10-22(17-33)18-34)8-11-30(23,3)26(25)9-12-31(27,29)4/h5,20-22,24-29,33-34H,6-19H2,1-4H3/t20-,21+,24+,25-,26+,27+,28+,29+,30+,31+,32-/m1/s1
InChIKeyGFDJQXOBWHMOSQ-LEZUHYJESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCCC(CO)CO
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(CO)CO)C)C)C)OC1
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO)CO)C)C)C)OC1
FormulaC32 H52 O5
Name2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8xok Chain A Residue 1413 [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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PDB8xok The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		N762 W763 G770
Binding residue
(residue number reindexed from 1)		N688 W689 G696
Annotation score1
Gene Ontology
Molecular Function
GO:0001409 guanine nucleotide transmembrane transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015132 prostaglandin transmembrane transporter activity
GO:0015143 urate transmembrane transporter activity
GO:0015216 purine nucleotide transmembrane transporter activity
GO:0015431 ABC-type glutathione S-conjugate transporter activity
GO:0015432 ABC-type bile acid transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016404 15-hydroxyprostaglandin dehydrogenase (NAD+) activity
GO:0034634 glutathione transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0043225 ATPase-coupled inorganic anion transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0002576 platelet degranulation
GO:0006805 xenobiotic metabolic process
GO:0006855 xenobiotic transmembrane transport
GO:0006869 lipid transport
GO:0015721 bile acid and bile salt transport
GO:0015732 prostaglandin transport
GO:0015747 urate transport
GO:0032310 prostaglandin secretion
GO:0034775 glutathione transmembrane transport
GO:0055085 transmembrane transport
GO:0060271 cilium assembly
GO:0070730 cAMP transport
GO:0071716 leukotriene transport
GO:0098656 monoatomic anion transmembrane transport
GO:0140115 export across plasma membrane
GO:0150104 transport across blood-brain barrier
GO:1903790 guanine nucleotide transmembrane transport
Cellular Component
GO:0005730 nucleolus
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0031088 platelet dense granule membrane
GO:0098591 external side of apical plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8xok, PDBe:8xok, PDBj:8xok
PDBsum8xok
PubMed38886124
UniProtO15439|MRP4_HUMAN ATP-binding cassette sub-family C member 4 (Gene Name=ABCC4)

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