Structure of PDB 2rbe Chain C Binding Site BS01

Receptor Information
>2rbe Chain C (length=255) 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
LEFLY
Ligand information
Ligand IDZMG
InChIInChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
InChIKeyOJJBBNIYQKFZDK-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]1SC(=NC1=O)Nc2ccccc2F
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)N=C(S1)Nc2ccccc2F
CACTVS 3.341CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F
ACDLabs 10.04Fc1ccccc1NC2=NC(=O)C(S2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H]1C(=O)N=C(S1)Nc2ccccc2F
FormulaC12 H13 F N2 O S
Name(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one;
(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one
ChEMBLCHEMBL392452
DrugBankDB08771
ZINCZINC000016052518
PDB chain2rbe Chain C Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rbe The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S170 Y183
Binding residue
(residue number reindexed from 1)		S145 Y158
Annotation score1
Binding affinityMOAD: Ki=17nM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2rbe, PDBe:2rbe, PDBj:2rbe
PDBsum2rbe
PubMed17919905
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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