Structure of PDB 3ey4 Chain A Binding Site BS02

Receptor Information
>3ey4 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKV
VSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNT
SLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGK
VAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAM
KAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRK
ILEFLYSTS
Ligand information
Ligand ID352
InChIInChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
InChIKeyHYVZYASDRIAOPU-BJOHPYRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C)C(C)(C)O
CACTVS 3.341C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2
CACTVS 3.341C[CH](NC1=NC(=O)[C](C)(S1)C(C)(C)O)c2ccc(F)cc2
ACDLabs 10.04O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O
FormulaC15 H19 F N2 O2 S
Name(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
ChEMBLCHEMBL455907
DrugBankDB07017
ZINCZINC000039205342
PDB chain3ey4 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ey4 Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T124 S125 S170 L171 A172 Y177 Y183
Binding residue
(residue number reindexed from 1)		T100 S101 S146 L147 A148 Y153 Y159
Annotation score1
Binding affinityBindingDB: Ki=35nM,IC50=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S146 Y159 K163
Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ey4, PDBe:3ey4, PDBj:3ey4
PDBsum3ey4
PubMed
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

[Back to BioLiP]