Structure of PDB 8hw2 Chain A Binding Site BS01

Receptor Information
>8hw2 Chain A (length=1375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQNSLLAWVPCIYLWVALPCYLLYLRHHCRGYIILSHLSKLKMVLGVLLW
CVSWADLFYSFHGLVHGRAPAPVFFVTPLVVGVTMLLATLLIQYERLQGV
QSSGVLIIFWFLCVVCAIVPFRSKILLAKAEGEISDPFRFTTFYIHFALV
LSALILACFREKPPFFSAKNVDPNPYPETSAGFLSRLFFWWFTKMAIYGY
RHPLEEKDLWSLKEEDRSQMVVQQLLEAWRKQEKQTAPRPRKPSFLKALL
ATFGSSFLISACFKLIQDLLSFINPQLLSILIRFISNPMAPSWWGFLVAG
LMFLCSMMQSLILQHYYHYIFVTGVKFRTGIMGVIYRKALVITNSVKRAS
TVGEIVNLMSVDAQRFMDLAPFLNLLWSAPLQIILAIYFLWQNLGPSVLA
GVAFMVLLIPLNGAVAVKMRAFQVKQMKLKDSRIKLMSEILNGIKVLKLY
AWEPSFLKQVEGIRQGELQLLRTAAYLHTTTTFTWMCSPFLVTLITLWVY
VYVDPNNVLDAEKAFVSVSLFNILRLPLNMLPQLISNLTQASVSLKRIQQ
FLSQEELDPQSVERKTISPGYAITIHSGTFTWAQDLPPTLHSLDIQVPKG
ALVAVVGPVGCGKSSLVSALLGEMEKLEGKVHMKGSVAYVPQQAWIQNCT
LQENVLFGKALNPKRYQQTLEACALLADLEMLPGGDQTEIGEKGINLSGG
QRQRVSLARAVYSDADIFLLDDPLSAVDSHVAKHIFDHVIGPEGVLAGKT
RVLVTHGISFLPQTDFIIVLADGQVSEMGPYPALLQRNGSFANFLCNYIG
TVELSVFWDYAKAVGLCTTLAICLLYVGQSAAAIGANVWLSAWTNDAMAD
SRQNNTSLRLGVYAALGILQGFLVMLAAMAMAAGGIQAARVLHQALLHNK
IRSPQSFFDTTPSGRILNCFSKDIYVVDEVLAPVILMLLNSFFNAISTLV
VIMASTPLFTVVILPLAVLYTLVQRFYAATSRQLKRLESVSRSPIYSHFS
ETVTGASVIRAYNRSRDFEIISDTKVDANQRSCYPYIISNRWLSIGVEFV
GNCVVLFAALFAVIGRSSLNPGLVGLSVSYSLQVTFALNWMIRMMSDLES
NIVAVERVKEYSKTETEAPWVVEGSRPPEGWPPRGEVEFRNYSVRYRPGL
DLVLRDLSLHVHGGEKVGIVGRTGAGKSSMTLCLFRILEAAKGEIRIDGL
NVADIGLHDLRSQLTIIPQDPILFSGTLRMNLDPFGSYSEEDIWWALELS
HLHTFVSSQPAGLDFQCSEGGENLSVGQRQLVCLARALLRKSRILVLDEA
TAAIDLETDNLIQATIRTQFDTCTVLTIAHRLNTIMDYTRVLVLDKGVVA
EFDSPANLIAARGIFYGMARDAGLA
Ligand information
Ligand IDU38
InChIInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKeyMTKNDAQYHASLID-QXYWQCSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5)C(=O)O)O)O)O)O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
FormulaC24 H32 O8
NameEstradiol-17beta-glucuronide
ChEMBLCHEMBL1697724
DrugBank
ZINCZINC000004099035
PDB chain8hw2 Chain A Residue 1601 [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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PDB8hw2 Placing steroid hormones within the human ABCC3 transporter reveals a compatible amphiphilic substrate-binding pocket.
Resolution3.65 Å
Binding residue
(original residue number in PDB)		Y371 F375 M584 Y1188 N1192 R1193 R1245
Binding residue
(residue number reindexed from 1)		Y317 F321 M530 Y1036 N1040 R1041 R1093
Annotation score4
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:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015164 glucuronoside transmembrane transporter activity
GO:0015431 ABC-type glutathione S-conjugate transporter activity
GO:0015432 ABC-type bile acid 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:0071714 icosanoid 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:0015721 bile acid and bile salt transport
GO:0015779 glucuronoside transport
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
GO:0071716 leukotriene transport
GO:0098656 monoatomic anion transmembrane transport
GO:0150104 transport across blood-brain barrier
Cellular Component
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hw2, PDBe:8hw2, PDBj:8hw2
PDBsum8hw2
PubMed37485728
UniProtO15438|MRP3_HUMAN ATP-binding cassette sub-family C member 3 (Gene Name=ABCC3)

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