Structure of PDB 3ey4 Chain C Binding Site BS02

Receptor Information
>3ey4 Chain C (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVV
SHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTS
LNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKV
AYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMK
AVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKI
LEFLYS
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 C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S125 L126 L171 A172 Y177 Y183 M233
Binding residue
(residue number reindexed from 1)		S100 L101 L146 A147 Y152 Y158 M208
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) S145 Y158 K162
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

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

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