Structure of PDB 5pgx Chain D

Receptor sequence
>5pgxD (length=274) Species: 9606 (Homo sapiens) [Search protein sequence]
TGGQQMGRGEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTA
RSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDM
LILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSI
VVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVL
GLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTT
LLIRNPCRKILEELYSTSYNMDRF
3D structure
PDB5pgx 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
Resolution2.5 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) S155 Y168 K172
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 K44 G45 I46 A65 R66 S67 T92 M93 N119 I121 V168 S170 Y183 K187 G216 L217 I218 T220 T222 A223 G26 S28 K29 G30 I31 A50 R51 S52 T77 M78 N104 I106 V153 S155 Y168 K172 G201 L202 I203 T205 T207 A208
BS02 8KD D T124 S170 Y177 V180 Y183 G216 A223 T109 S155 Y162 V165 Y168 G201 A208 MOAD: ic50=3nM
BindingDB: IC50=3.0nM
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:5pgx, PDBe:5pgx, PDBj:5pgx
PDBsum5pgx
PubMed28537398
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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