Structure of PDB 3frj Chain B

Receptor sequence
>3frjB (length=265) Species: 9606 (Homo sapiens) [Search protein sequence]
QQPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKE
TLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILN
HITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVS
SLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLID
TETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIR
NPSRKILEFLYSTSY
3D structure
PDB3frj Discovery and optimization of piperidyl benzamide derivatives as a novel class of 11beta-HSD1 inhibitors.
ChainB
Resolution2.3 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) S151 Y164 K168
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 A49 B S170 Y177 Y183 G216 A223 A226 M233 S151 Y158 Y164 G197 A204 A207 M214 MOAD: ic50=167nM
BindingDB: IC50=14nM
BS02 NAP B G41 S43 G45 I46 R66 S67 T92 M93 N119 I121 V168 S170 Y183 K187 L215 L217 I218 T220 T222 A223 G22 S24 G26 I27 R47 S48 T73 M74 N100 I102 V149 S151 Y164 K168 L196 L198 I199 T201 T203 A204
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:3frj, PDBe:3frj, PDBj:3frj
PDBsum3frj
PubMed19217779
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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