Structure of PDB 3cv6 Chain B Binding Site BS02

Receptor Information
>3cv6 Chain B (length=323) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFD
SASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLE
RSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEA
MEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQM
KLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNR
TPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLN
RNMRYIPAAIFKGHPNWPFLDEY
Ligand information
Ligand IDHXS
InChIInChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKeyPBBGSZCBWVPOOL-HDICACEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O
ACDLabs 10.04Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
OpenEye OEToolkits 1.5.0CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O
CACTVS 3.341CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.341CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2
FormulaC18 H22 O2
Name4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
ChEMBLCHEMBL9225
DrugBankDB07931
ZINCZINC000000056547
PDB chain3cv6 Chain B Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cv6 Structure of the G225P/G226P mutant of mouse 3(17)alpha-hydroxysteroid dehydrogenase (AKR1C21) ternary complex: implications for the binding of inhibitor and substrate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A24 L25 Y55 H117 Y118 Y224 W227
Binding residue
(residue number reindexed from 1)		A24 L25 Y55 H117 Y118 Y224 W227
Annotation score1
Binding affinityMOAD: ic50=50uM
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D50 Y55 K84 H117
Enzyme Commision number 1.1.1.-
1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005496 steroid binding
GO:0016491 oxidoreductase activity
GO:0033764 steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047023 androsterone dehydrogenase activity
GO:0047024 5alpha-androstane-3beta,17beta-diol dehydrogenase activity
GO:0070401 NADP+ binding
GO:0070402 NADPH binding
GO:0072555 17-beta-ketosteroid reductase (NADPH) activity
GO:0072582 17-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:1902121 lithocholic acid binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0008202 steroid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cv6, PDBe:3cv6, PDBj:3cv6
PDBsum3cv6
PubMed19237748
UniProtQ91WR5|AK1CL_MOUSE Aldo-keto reductase family 1 member C21 (Gene Name=Akr1c21)

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