Structure of PDB 8jxu Chain A Binding Site BS02

Receptor Information
>8jxu Chain A (length=1410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLEKFCNSTFWNSSFLDSPEADLPLCFEQTVLVWIPLGYLWLLAPWQLLH
VYKSRTKRSSTTKLYLAKQVFVGFLLILAAIELALVLTEDSGQATVPAVR
YTNPSLYLGTWLLVLLIQYSRQWCVQKNSWFLSLFWILSILCGTFQFQTL
IRTLLQGDNSNLAYSCLFFISYGFQILILIFSAFSENNESSNNPSSIASF
LSSITYSWYDSIILKGYKRPLTLEDVWEVDEEMKTKTLVSKFETHMKREL
QKARRALQRRQEKSWLMKALFKTFYMVLLKSFLLKLVNDIFTFVSPQLLK
LLISFASDRDTYLWIGYLCAILLFTAALIQSFCLQCYFQLCFKLGVKVRT
AIMASVYKKALTLSNLARKEYTVGETVNLMSVDAQKLMDVTNFMHMLWSS
VLQIVLSIFFLWRELGPSVLAGVGVMVLVIPINAILSTKSKTIQVKNMKN
KDKRLKIMNEILSGIKILKYFAWEPSFRDQVQNLRKKELKNLLAFSQLQC
VVIFVFQLTPVLVSVVTFSVYVLVDSNNILDAQKAFTSITLFNILRFPLS
MLPMMISSMLQASVSTERLEKYLGGDDLDTSAIRHDCNFDKAMQFSEASF
TWEHDSEATVRDVNLDIMAGQLVAVIGPVGSGKSSLISAMLGEMENVHGH
ITIKGTTAYVPQQSWIQNGTIKDNILFGTEFNEKRYQQVLEACALLPDLE
MLPGGDLAEIGEKGINLSGGQKQRISLARATYQNLDIYLLDDPLSAVDAH
VGKHIFNKVLGPNGLLKGKTRLLVTHSMHFLPQVDEIVVLGNGTIVEKGS
YSALLAKKGEFAKNLKTFLKGQKLIKKEFIETGKVKFSIYLEYLQAIGLF
SIFFIILAFVMNSVAFIGSNLWLSAWTSDSKIFNSTDYPASQRDMRVGVY
GALGLAQGIFVFIAHFWSAFGFVHASNILHKQLLNNILRAPMRFFDTTPT
GRIVNRFAGDISTVDDTLPQSLRSWITCFLGIISTLVMICMATPVFTIIV
IPLGIIYVSVQMFYVSTSRQLRRLDSVTRSPIYSHFSETVSGLPVIRAFE
HQQRFLKHNEVRIDTNQKCVFSWITSNRWLAIRLELVGNLTVFFSALMMV
IYRDTLSGDTVGFVLSNALNITQTLNWLVRMTSEIETNIVAVERITEYTK
VENEAPWVTDKRPPPDWPSKGKIQFNNYQVRYRPELDLVLRGITCDIGSM
EKIGVVGRTGAGKSSLTNCLFRILEAAGGQIIIDGVDIASIGLHDLREKL
TIIPQDPILFSGSLRMNLDPFNNYSDEEIWKALELAHLKSFVASLQLGLS
HEVTEAGGNLSIGQRQLLCLGRALLRKSKILVLDEATAAVDLETDNLIQT
TIQNEFAHCTVITIAHRLHTIMDSDKVMVLDNGKIIECGSPEELLQIPGP
FYFMAKEAGI
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8jxu 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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PDB8jxu Transport mechanism of human bilirubin transporter ABCC2 tuned by the inter-module regulatory domain.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		W646 V673 G674 G676 K677 S678 S679 Q706 H820 G1435 N1436 S1438 G1440
Binding residue
(residue number reindexed from 1)		W602 V629 G630 G632 K633 S634 S635 Q662 H776 G1308 N1309 S1311 G1313
Annotation score5
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:8jxu, PDBe:8jxu, PDBj:8jxu
PDBsum8jxu
PubMed38316776
UniProtQ92887|MRP2_HUMAN ATP-binding cassette sub-family C member 2 (Gene Name=ABCC2)

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