Structure of PDB 8bwo Chain A Binding Site BS02

Receptor Information
>8bwo Chain A (length=1211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKPNPLQDANLCSRVFFWWLNPLFKIGHKRRLEEDDMYSVLPEDRSQHL
GEELQGFWDKEVLRAENDAQKPSLTRAIIKCYWKSYLVLGIFTLIEESAK
VIQPIFLGKIINYFSVALNTAYAYATVLTFCTLILAILHHLYFYHVQCAG
MRLRVAMCHMIYRKALRLSNMAMGKTTTGQIVNLLSNDVNKFDQVTVFLH
FLWAGPLQAIAVTALLWMEIGISCLAGMAVLIILLPLQSCFGKLFSSLRS
KTATFTDARIRTMNEVITGIRIIKMYAWEKSFSNLITNLRKKEISKILRS
SCLRGMNLASFFSASKIIVFVTFTTYVLLGSVITASRVFVAVTLYGAVRL
TVTLFFPSAIERVSEAIVSIRRIQTFLLLDEISQRNSDGKKMVHVQDFTA
FWDKASETPTLQGLSFTVRPGELLAVVGPVGAGKSSLLSAVLGELAPSHG
LVSVHGRIAYVSQQPWVFSGTLRSNILFGKKYEKERYEKVIKACALKKDL
QLLEDGDLTVIGDRGTTLSGGQKARVNLARAVYQDADIYLLDDPLSAVDA
EVSRHLFELCICQILHEKITILVTHQLQYLKAASQILILKDGKMVQKGTY
TEFLEENRSEGKVGFQAYKNYFRAGAHWIVFIFLILLNTAAQVAYVLQDW
WLSYWANKQSMLNVTVNGGGNVTEKLDLNWYLGIYSGLTVATVLFGIARS
LLVFYVLVNSSQTLHNKMFESILKAPVLFFDRNPIGRILNRFSKDIGHLD
DLLPLTFLDFIQTLLQVVGVVSVAVAVIPWIAIPLVPLGIIFIFLRRYFL
ETSRDVKRLESTTRSPVFSHLSSSLQGLWTIRAYKAEERCQELFDAHQDL
HSEAWFLFLTTSRWFAVRLDAICAMFVIIVAFGSLILAKTLDAGQVGLAL
SYALTLMGMFQWCVRQSAEVENMMISVERVIEYTDLEKEAPWEYQKRPPP
AWPHEGVIIFDNVNFMYSPGGPLVLKHLTALIKSQEKVGIVGRTGAGKSS
LISALFRLSEPEGKIWIDKILTTEIGLHDLRKKMSIIPQEPVLFTGTMRK
NLDPFNEHTDEELWNALQEVQLKETIEDLPGKMDTELAESGSNFSVGQRQ
LVCLARAILRKNQILIIDQATANVDPRTDELIQKKIREKFAHCTVLTIAH
RLNTIIDSDKIMVLDSGRLKEYDEPYVLLQNKESLFYKMVQQLGKAEAAA
LTETAKQVYFK
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 chain8bwo Chain A Residue 1402 [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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PDB8bwo Structural and mechanistic basis of substrate transport by the multidrug transporter MRP4.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W419 V447 G448 G450 K451 S452 S453 Q480 S1175 N1176 S1178 V1179 G1180
Binding residue
(residue number reindexed from 1)		W402 V430 G431 G433 K434 S435 S436 Q463 S1092 N1093 S1095 V1096 G1097
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
7.6.2.2: ABC-type xenobiotic transporter.
7.6.2.3: ABC-type glutathione-S-conjugate transporter.
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:0016887 ATP hydrolysis 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8bwo, PDBe:8bwo, PDBj:8bwo
PDBsum8bwo
PubMed37683641
UniProtO15439|MRP4_HUMAN ATP-binding cassette sub-family C member 4 (Gene Name=ABCC4)

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