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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 ID HXS InChI InChI=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+ InChIKey PBBGSZCBWVPOOL-HDICACEKSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O ACDLabs 10.04 Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC OpenEye OEToolkits 1.5.0 CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O CACTVS 3.341 CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2 CACTVS 3.341 CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2 Formula C18 H22 O2 Name 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol ChEMBL CHEMBL9225 DrugBank DB07931 ZINC ZINC000000056547 PDB chain 3cv6 Chain B Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3cv6 Structure of the G225P/G226P mutant of mouse 3(17)alpha-hydroxysteroid dehydrogenase (AKR1C21) ternary complex: implications for the binding of inhibitor and substrate. Resolution 2.1 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 score 1 Binding affinity MOAD: 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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