Structure of PDB 5pgz Chain A

Receptor sequence
>5pgzA (length=265) Species: 10090 (Mus musculus) [Search protein sequence]
EEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKV
VSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQT
SLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGK
MTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAM
KEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRK
IMEFFSLRYYNKDMF
3D structure
PDB5pgz Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
ChainA
Resolution2.9 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S146 Y159 K163
Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 NAP A G41 S43 K44 G45 I46 R66 S67 T92 M93 N119 I121 I168 S170 Y183 K187 L215 G216 I218 T220 T222 A223 G17 S19 K20 G21 I22 R42 S43 T68 M69 N95 I97 I144 S146 Y159 K163 L191 G192 I194 T196 T198 A199
BS02 8KG A S170 L171 Q177 I180 Y183 L217 A223 I227 S146 L147 Q153 I156 Y159 L193 A199 I203 BindingDB: IC50=68nM
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0047022 7-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:0050661 NADP binding
GO:0070524 11-beta-hydroxysteroid dehydrogenase (NADP+) activity
Biological Process
GO:0008202 steroid metabolic process
GO:0030324 lung development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5pgz, PDBe:5pgz, PDBj:5pgz
PDBsum5pgz
PubMed28537398
UniProtP50172|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)

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