Structure of PDB 3bzu Chain B Binding Site BS02

Receptor Information
>3bzu Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETL
QKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI
TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSL
AGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTE
TAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNP
SRKILEFLYSTS
Ligand information
Ligand IDA21
InChIInChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKeyKNHNFKZUNFPPQE-MADCSZMMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
ACDLabs 10.04O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
CACTVS 3.341C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
OpenEye OEToolkits 1.5.0CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F
FormulaC13 H12 F4 N2 O S
Name(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
ChEMBLCHEMBL218006
DrugBankDB07310
ZINCZINC000014953779
PDB chain3bzu Chain B Residue 293 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bzu Structural characterization and pharmacodynamic effects of an orally active 11beta-hydroxysteroid dehydrogenase type 1 inhibitor.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T124 L126 L171 A172 Y177 Y183 L217
Binding residue
(residue number reindexed from 1)		T103 L105 L150 A151 Y156 Y162 L196
Annotation score1
Binding affinityMOAD: ic50=14nM
BindingDB: Ki=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S149 Y162 K166
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:3bzu, PDBe:3bzu, PDBj:3bzu
PDBsum3bzu
PubMed18069989
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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