Structure of PDB 8xol Chain A Binding Site BS01

Receptor Information
>8xol Chain A (length=1197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKPNPLQDANLCSRVFFWWLNPLFKIGHKRRLEEDDMYSVLPEDRSQHL
GEELQGFWDKEVLRAENDAQKPSLTRAIIKCYWKSYLVLGIFTLIEESAK
VIQPIFLGKIINYFENYDPMDSVALNTAYAYATVLTFCTLILAILHHLYF
YHVQCAGMRLRVAMCHMIYRKALRLSNMAMGKTTTGQIVNLLSNDVNKFD
QVTVFLHFLWAGPLQAIAVTALLWMEIGISCLAGMAVLIILLPLQSCFGK
LFSSLRSKTATFTDARIRTMNEVITGIRIIKMYAWEKSFSNLITNLRKKE
ISKILRSSCLRGMNLASFFSASKIIVFVTFTTYVLLGSVITASRVFVAVT
LYGAVRLTVTLFFPSAIERVSEAIVSIRRIQTFLLLDEISQRNRQLPSDG
KKMVHVQDFTAFWDKASETPTLQGLSFTVRPGELLAVVGPVGAGKSSLLS
AVLGELAPSHGLVSVHGRIAYVSQQPWVFSGTLRSNILFGKKYEKERYEK
VIKACALKKDLQLLEDGDLTVIGDRGTTLSGGQKARVNLARAVYQDADIY
LLDDPLSAVDAEVSRHLFELCICQILHEKITILVTHQLQYLKAASQILIL
KDGKMVQKGTYTEGKVGFQAYKNYFRAGAHWIVFIFLILLNTAAQVAYVL
QDWWLSYWANKQSMLNVTVNGGGNVTEKLDLNWYLGIYSGLTVATVLFGI
ARSLLVFYVLVNSSQTLHNKMFESILKAPVLFFDRNPIGRILNRFSKDIG
HLDDLLPLTFLDFIQTLLQVVGVVSVAVAVIPWIAIPLVPLGIIFIFLRR
YFLETSRDVKRLESTTRSPVFSHLSSSLQGLWTIRAYKAEERCQELFDAH
QDLHSEAWFLFLTTSRWFAVRLDAICAMFVIIVAFGSLILAKTLDAGQVG
LALSYALTLMGMFQWCVRQSAEVENMMISVERVIEYTDLEKEAPWEYQKR
PPPAWPHEGVIIFDNVNFMYSPGGPLVLKHLTALIKSQEKVGIVGRTGAG
KSSLISALFRLSEPEGKIWIDKILTTEIGLHDLRKKMSIIPQEPVLFTGT
MRKNLDPFNEHTDEELWNALQEVQLKETIEDLPGKMDTELAESGSNFSVG
QRQLVCLARAILRKNQILIIDEATANVDPRTDELIQKKIREKFAHCTVLT
IAHRLNTIIDSDKIMVLDSGRLKEYDEPYVLLQNKESLFYKMVQQLG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8xol Chain A Residue 1401 [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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PDB8xol The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		W419 K451 S452 Q480
Binding residue
(residue number reindexed from 1)		W413 K445 S446 Q474
Annotation score3
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8xol, PDBe:8xol, PDBj:8xol
PDBsum8xol
PubMed38886124
UniProtO15439|MRP4_HUMAN ATP-binding cassette sub-family C member 4 (Gene Name=ABCC4)

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