Structure of PDB 8jxq Chain A Binding Site BS02

Receptor Information
>8jxq Chain A (length=1388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEKFCNSTFWNSSFLDSPEADLPLCFEQTVLVWIPLGYLWLLAPWQLLH
VYKSRTKRSSTTKLYLAKQVFVGFLLILAAIELALVLTETVPAVRYTNPS
LYLGTWLLVLLIQYSRQWCVQKNSWFLSLFWILSILCGTFQFQTLIRTLL
QGDNSNLAYSCLFFISYGFQILILIFSAFSENNESSNNPSSIASFLSSIT
YSWYDSIILKGYKRPLTLEDVWEVDEEMKTKTLVSKFETHMKRELQKARR
ALQSWLMKALFKTFYMVLLKSFLLKLVNDIFTFVSPQLLKLLISFASDRD
TYLWIGYLCAILLFTAALIQSFCLQCYFQLCFKLGVKVRTAIMASVYKKA
LTLSNLARKEYTVGETVNLMSVDAQKLMDVTNFMHMLWSSVLQIVLSIFF
LWRELGPSVLAGVGVMVLVIPINAILSTKSKTIQVKNMKNKDKRLKIMNE
ILSGIKILKYFAWEPSFRDQVQNLRKKELKNLLAFSQLQCVVIFVFQLTP
VLVSVVTFSVYVLVDSNNILDAQKAFTSITLFNILRFPLSMLPMMISSML
QASVSTERLEKYLGGDDLDTSAIRHDCNFDKAMQFSEASFTWEHDSEATV
RDVNLDIMAGQLVAVIGPVGSGKSSLISAMLGEMENVHGHITIKGTTAYV
PQQSWIQNGTIKDNILFGTEFNEKRYQQVLEACALLPDLEMLPGGDLAEI
GEKGINLSGGQKQRISLARATYQNLDIYLLDDPLSAVDAHVGKHIFNKVL
GPNGLLKGKTRLLVTHSMHFLPQVDEIVVLGNGTIVEKGSYSALLAKKGE
FAKNLKTFLRHTGKFSIYLEYLQAIGLFSIFFIILAFVMNSVAFIGSNLW
LSAWTSDSKIFNSTDYPASQRDMRVGVYGALGLAQGIFVFIAHFWSAFGF
VHASNILHKQLLNNILRAPMRFFDTTPTGRIVNRFAGDISTVDDTLPQSL
RSWITCFLGIISTLVMICMATPVFTIIVIPLGIIYVSVQMFYVSTSRQLR
RLDSVTRSPIYSHFSETVSGLPVIRAFEHQQRFLKHNEVRIDTNQKCVFS
WITSNRWLAIRLELVGNLTVFFSALMMVIYRDTLSGDTVGFVLSNALNIT
QTLNWLVRMTSEIETNIVAVERITEYTKVENEAPWVTDKRPPPDWPSKGK
IQFNNYQVRYRPELDLVLRGITCDIGSMEKIGVVGRTGAGKSSLTNCLFR
ILEAAGGQIIIDGVDIASIGLHDLREKLTIIPQDPILFSGSLRMNLDPFN
NYSDEEIWKALELAHLKSFVASLQLGLSHEVTEAGGNLSIGQRQLLCLGR
ALLRKSKILVLDEATAAVDLETDNLIQTTIQNEFAHCTVITIAHRLHTIM
DSDKVMVLDNGKIIECGSPEELLQIPGPFYFMAKEAGI
Ligand information
Ligand IDFEI
InChIInChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)/b30-17+,31-18-
InChIKeyIVYBPZIDQLNIHQ-NAJGKWLASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C
CACTVS 3.385CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(=O)NCC[S](O)(=O)=O)c(CCC(=O)NCC[S](O)(=O)=O)c2C
OpenEye OEToolkits 2.0.7Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O
OpenEye OEToolkits 2.0.7Cc1c(c([nH]c1/C=C/2\C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O
FormulaC37 H46 N6 O10 S2
Name2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxidanylidene-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid;
bilirubin ditaurate
ChEMBL
DrugBank
ZINC
PDB chain8jxq Chain A Residue 1602 [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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PDB8jxq Transport mechanism of human bilirubin transporter ABCC2 tuned by the inter-module regulatory domain.
Resolution3.32 Å
Binding residue
(original residue number in PDB)		K329 F386 F437 F591 M598 N1204 R1205 R1257
Binding residue
(residue number reindexed from 1)		K275 F332 F383 F537 M544 N1055 R1056 R1108
Annotation score2
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:0022857 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:0006805 xenobiotic metabolic process
GO:0006855 xenobiotic transmembrane transport
GO:0006869 lipid transport
GO:0010629 negative regulation of gene expression
GO:0015721 bile acid and bile salt transport
GO:0015723 bilirubin transport
GO:0042167 heme catabolic process
GO:0046618 xenobiotic export from cell
GO:0055085 transmembrane transport
GO:0070633 transepithelial transport
GO:0071716 leukotriene transport
GO:0098656 monoatomic anion transmembrane transport
GO:0150104 transport across blood-brain barrier
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:0046581 intercellular canaliculus

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jxq, PDBe:8jxq, PDBj:8jxq
PDBsum8jxq
PubMed38316776
UniProtQ92887|MRP2_HUMAN ATP-binding cassette sub-family C member 2 (Gene Name=ABCC2)

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