Structure of PDB 5pgw Chain D

Receptor sequence
>5pgwD (length=274) Species: 9606 (Homo sapiens) [Search protein sequence]
ASMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAH
VVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLM
GGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQ
SNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSI
TLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDS
SRWTTLLIRNPCRKILEELYSTSY
3D structure
PDB5pgw 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
Resolution2.37 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) S160 Y173 K177
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 L215 G216 L217 I218 T220 T222 A223 G31 S33 K34 G35 I36 A55 R56 S57 T82 M83 N109 I111 V158 S160 Y173 K177 L205 G206 L207 I208 T210 T212 A213
BS02 8KA D S170 Y177 P178 M179 V180 Y183 L217 A223 V227 S160 Y167 P168 M169 V170 Y173 L207 A213 V217 MOAD: ic50=0.7nM
BindingDB: IC50=0.700000nM
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:5pgw, PDBe:5pgw, PDBj:5pgw
PDBsum5pgw
PubMed28537398
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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