Structure of PDB 8rq4 Chain A Binding Site BS01

Receptor Information
>8rq4 Chain A (length=1402) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKFCNSTFWDLSLLESPEADLPLCFEQTVLVWIPLGFLWLLAPWQLYSV
YRSRTKRSSITKFYLAKQVFVVFLLILAAIDLSLALTEDTGQATVPPVRY
TNPILYLCTWLLVLAVQHSRQWCVRKNSWFLSLFWILSVLCGVFQFQTLI
RALLKDSKSNMAYSYLFFVSYGFQIVLLILTAFSGPSDSTQTPSVTASFL
SSITFSWYDRTVLKGYKHPLTLEDVWDIDEGFKTRSVTSKFEAAMTKDLQ
KARQAFQRRLQKSQRTKDYPKSWLIKSLFKTFHVVILKSFILKLIHDLLV
FLNPQLLKLLIGFVKSSNSYVWFGYICAILMFAVTLIQSFCLQSYFQHCF
VLGMCVRTTVMSSIYKKALTLSNLARKQYTIGETVNLMSVDSQKLMDATN
YMQLVWSSVIQITLSIFFLWRELGPSILAGVGVMVLLIPVNGVLATKIRN
IQVQNMKNKDKRLKIMNEILSGIKILKYFAWEPSFQEQVQGIRKKELKNL
LRFGQLQSLLIFILQITPILVSVVTFSVYVLVDSANVLNAEKAFTSITLF
NILRFPLSMLPMVTSSILQASVSVDRLERYLGGDDLDTSAIRRVSNFDKA
VKFSEASFTWDPDLEATIQDVNLDIKPGQLVAVVGTVGSGKSSLVSAMLG
EMENVHGHITIQGSTAYVPQQSWIQNGTIKDNILFGSEYNEKKYQQVLKA
CALLPDLEILPGGDMAEIGEKGINLSGGQKQRVSLARAAYQDADIYILDD
PLSAVDAHVGKHIFNKVVGPNGLLAGKTRIFVTHGIHFLPQVDEIVVLGK
GTILEKGSYRDLLDKKGVFARNWKTFMKHVKFSIYLKYLQAVGWWSILFI
ILFYGLNNVAFIGSNLWLSAWTSDSDNLNGTNNSSSHRDMRIGVFGALGL
AQGICLLISTLWSIYACRNASKALHGQLLTNILRAPMRFFDTTPTGRIVN
RFSGDISTVDDLLPQTLRSWMMCFFGIAGTLVMICMATPVFAIIIIPLSI
LYISVQVFYVATSRQLRRLDSVTKSPIYSHFSETVTGLPIIRAFEHQQRF
LAWNEKQIDINQKCVFSWITSNRWLAIRLELVGNLVVFCSALLLVIYRKT
LTGDVVGFVLSNALNITQTLNWLVRMTSEAETNIVAVERISEYINVENEA
PWVTDKRPPADWPRHGEIQFNNYQVRYRPELDLVLKGITCNIKSGEKVGV
VGRTGAGKSSLTNCLFRILESAGGQIIIDGIDVASIGLHDLRERLTIIPQ
DPILFSGSLRMNLDPFNKYSDEEVWRALELAHLRSFVSGLQLGLLSEVTE
GGDNLSIGQRQLLCLGRAVLRKSKILVLDEATAAVDLETDSLIQTTIRKE
FSQCTVITIAHRLHTIMDSDKIMVLDNGKIVEYGSPEELLSNRGSFYLMA
KE
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain8rq4 Chain A Residue 1700 [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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PDB8rq4 Structural basis for the modulation of MRP2 activity by phosphorylation and drugs
Resolution3.45 Å
Binding residue
(original residue number in PDB)		Q1030 M1100 C1101 T1247 W1250
Binding residue
(residue number reindexed from 1)		Q902 M972 C973 T1119 W1122
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:0005515 protein binding
GO:0005524 ATP binding
GO:0008514 organic anion transmembrane transporter activity
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015127 bilirubin transmembrane transporter activity
GO:0015431 ABC-type glutathione S-conjugate transporter activity
GO:0016887 ATP hydrolysis activity
GO:0019904 protein domain specific binding
GO:0022857 transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006855 xenobiotic transmembrane transport
GO:0006869 lipid transport
GO:0006979 response to oxidative stress
GO:0007565 female pregnancy
GO:0009410 response to xenobiotic stimulus
GO:0010629 negative regulation of gene expression
GO:0014070 response to organic cyclic compound
GO:0015694 mercury ion transport
GO:0015711 organic anion transport
GO:0015721 bile acid and bile salt transport
GO:0015722 canalicular bile acid transport
GO:0015723 bilirubin transport
GO:0015732 prostaglandin transport
GO:0016999 antibiotic metabolic process
GO:0030644 intracellular chloride ion homeostasis
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0033762 response to glucagon
GO:0042178 xenobiotic catabolic process
GO:0043627 response to estrogen
GO:0046618 xenobiotic export from cell
GO:0046685 response to arsenic-containing substance
GO:0048545 response to steroid hormone
GO:0050787 detoxification of mercury ion
GO:0055085 transmembrane transport
GO:0070327 thyroid hormone transport
GO:0070633 transepithelial transport
GO:0071222 cellular response to lipopolysaccharide
GO:0071347 cellular response to interleukin-1
GO:0071354 cellular response to interleukin-6
GO:0071356 cellular response to tumor necrosis factor
GO:0071466 cellular response to xenobiotic stimulus
GO:0071549 cellular response to dexamethasone stimulus
GO:0071716 leukotriene transport
GO:0097327 response to antineoplastic agent
GO:1901086 benzylpenicillin metabolic process
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
Cellular Component
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0046581 intercellular canaliculus
GO:0046691 intracellular canaliculus

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8rq4, PDBe:8rq4, PDBj:8rq4
PDBsum8rq4
PubMed38438394
UniProtQ63120|MRP2_RAT ATP-binding cassette sub-family C member 2 (Gene Name=Abcc2)

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