Structure of PDB 5pgw Chain B

Receptor sequence

>5pgwB (length=276) Species: 9606 (Homo sapiens) [Search protein sequence]

ASMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAH
VVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLM
GGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQ
SNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSI
TLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDS
SRWTTLLIRNPCRKILEELYSTSYNM

3D structure

PDB

5pgw 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.

Chain

Resolution

2.37 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	B	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	B	T124 L126 S170 Y177 P178 V180 Y183 G216 L217 A223 V227 V231	T114 L116 S160 Y167 P168 V170 Y173 G206 L207 A213 V217 V221	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
PDBsum	5pgw
PubMed	28537398
UniProt	P28845\|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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