Structure of PDB 8xom Chain A Binding Site BS02

Receptor Information
>8xom 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 IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain8xom 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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PDB8xom The ATP-bound inward-open conformation of ABCC4 reveals asymmetric ATP binding for substrate transport.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		L321 F324 L367 D842 W995
Binding residue
(residue number reindexed from 1)		L315 F318 L361 D762 W915
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:8xom, PDBe:8xom, PDBj:8xom
PDBsum8xom
PubMed38886124
UniProtO15439|MRP4_HUMAN ATP-binding cassette sub-family C member 4 (Gene Name=ABCC4)

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