Structure of PDB 2ipf Chain A Binding Site BS02

Receptor Information
>2ipf Chain A (length=318) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVY
NTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQK
LQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCK
DAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDF
CKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALI
ALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRY
IPAAIFKGHPNWPFLDEY
Ligand information
Ligand IDFFA
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
InChIKeyMUMGGOZAMZWBJJ-KZYORJDKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
FormulaC19 H28 O2
Name(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE;
EPI-TESTOSTERONE
ChEMBLCHEMBL196228
DrugBankDB07768
ZINCZINC000004538008
PDB chain2ipf Chain A Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ipf Mouse 17alpha-Hydroxysteroid Dehydrogenase (AKR1C21) Binds Steroids Differently from other Aldo-keto Reductases: Identification and Characterization of Amino Acid Residues Critical for Substrate Binding.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L25 K31 Y55 H117 Y118 Y224 W227
Binding residue
(residue number reindexed from 1)		L20 K26 Y50 H112 Y113 Y219 W222
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D45 Y50 K79 H112
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:2ipf, PDBe:2ipf, PDBj:2ipf
PDBsum2ipf
PubMed17442338
UniProtQ91WR5|AK1CL_MOUSE Aldo-keto reductase family 1 member C21 (Gene Name=Akr1c21)

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