Structure of PDB 8bwp Chain A Binding Site BS01

Receptor Information
>8bwp Chain A (length=1195) 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
LYGAVRLTVTLFFPSAIERVSEAIVSIRRIQTFLLLDEISQRNKMVHVQD
FTAFWDKASETPTLQGLSFTVRPGELLAVVGPVGAGKSSLLSAVLGELAP
SHGLVSVHGRIAYVSQQPWVFSGTLRSNILFGKKYEKERYEKVIKACALK
KDLQLLEDGDLTVIGDRGTTLSGGQKARVNLARAVYQDADIYLLDDPLSA
VDAEVSRHLFELCICQILHEKITILVTHQLQYLKAASQILILKDGKMVQK
GTYTEFVGFQAYKNYFRAGAHWIVFIFLILLNTAAQVAYVLQDWWLSYWA
NKQSMLNEKLDLNWYLGIYSGLTVATVLFGIARSLLVFYVLVNSSQTLHN
KMFESILKAPVLFFDRNPIGRILNRFSKDIGHLDDLLPLTFLDFIQTLLQ
VVGVVSVAVAVIPWIAIPLVPLGIIFIFLRRYFLETSRDVKRLESTTRSP
VFSHLSSSLQGLWTIRAYKAEERCQELFDAHQDLHSEAWFLFLTTSRWFA
VRLDAICAMFVIIVAFGSLILAKTLDAGQVGLALSYALTLMGMFQWCVRQ
SAEVENMMISVERVIEYTDLEKEAPWEYQKRPPPAWPHEGVIIFDNVNFM
YSPGGPLVLKHLTALIKSQEKVGIVGRTGAGKSSLISALFRLSEPEGKIW
IDKILTTEIGLHDLRKKMSIIPQEPVLFTGTMRKNLDPFNEHTDEELWNA
LQEVQLKETIEDLPGKMDTELAESGSNFSVGQRQLVCLARAILRKNQILI
IDEATANVDPRTDELIQKKIREKFAHCTVLTIAHRLNTIIDSDKIMVLDS
GRLKEYDEPYVLLQNKESLFYKMVQQLGKAEAAALTETAKQVYFK
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 chain8bwp 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bwp Structural and mechanistic basis of substrate transport by the multidrug transporter MRP4.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		F324 L363 T366 L367 F368 W995
Binding residue
(residue number reindexed from 1)		F318 L357 T360 L361 F362 W896
Annotation score1
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:8bwp, PDBe:8bwp, PDBj:8bwp
PDBsum8bwp
PubMed37683641
UniProtO15439|MRP4_HUMAN ATP-binding cassette sub-family C member 4 (Gene Name=ABCC4)

[Back to BioLiP]