Structure of PDB 5pgu Chain D

Receptor sequence
>5pguD (length=266) Species: 9606 (Homo sapiens) [Search protein sequence]
QMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARS
KETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLI
LNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVV
VSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGL
IDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLL
IRNPCRKILEELYSTS
3D structure
PDB5pgu 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.
ChainD
Resolution2.35 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) S153 Y166 K170
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 D G41 S43 G45 I46 A65 R66 S67 T92 M93 N119 I121 V168 S170 Y183 K187 L215 G216 I218 T220 T222 A223 G24 S26 G28 I29 A48 R49 S50 T75 M76 N102 I104 V151 S153 Y166 K170 L198 G199 I201 T203 T205 A206
BS02 8K4 D L126 S170 Y177 V180 Y183 L109 S153 Y160 V163 Y166 MOAD: ic50=1nM
BindingDB: IC50=1.000000nM
Gene Ontology
Molecular Function
GO:0005496 steroid binding
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
GO:0102196 cortisol dehydrogenase activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
GO:0030324 lung development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5pgu, PDBe:5pgu, PDBj:5pgu
PDBsum5pgu
PubMed28537398
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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