Structure of PDB 3bzu Chain C Binding Site BS02

Receptor Information
>3bzu Chain C (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQK
VVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITN
TSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAG
KVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETA
MKAVMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEF
LYST
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 C 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)		L171 A172 Y183 G216 L217 A223
Binding residue
(residue number reindexed from 1)		L148 A149 Y160 G193 L194 A200
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) S147 Y160 K164
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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