Structure of PDB 5qij Chain A Binding Site BS02
Receptor Information
>5qij Chain A (length=265) Species:
10090
(Mus musculus) [
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EEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKV
VSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQT
SLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGK
MTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAM
KEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRK
IMEFFSLRYYNKDMF
Ligand information
Ligand ID
HJG
InChI
InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
InChIKey
PTIFVLOBVCIMKL-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
ACDLabs 12.01
c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
OpenEye OEToolkits 2.0.6
CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O
Formula
C18 H18 Cl N3 O
Name
2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
ChEMBL
CHEMBL4301600
DrugBank
ZINC
PDB chain
5qij Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
5qij
Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
Resolution
2.65 Å
Binding residue
(original residue number in PDB)
T124 S125 L126 L171 A172 Q177 I180 Y183 L217 A223 E226
Binding residue
(residue number reindexed from 1)
T100 S101 L102 L147 A148 Q153 I156 Y159 L193 A199 E202
Annotation score
1
Binding affinity
BindingDB: IC50=600nM,Ki=380nM
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: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
Biological Process
GO:0008202
steroid metabolic process
GO:0030324
lung development
Cellular Component
GO:0005783
endoplasmic reticulum
GO:0005789
endoplasmic reticulum membrane
GO:0016020
membrane
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Cellular Component
External links
PDB
RCSB:5qij
,
PDBe:5qij
,
PDBj:5qij
PDBsum
5qij
PubMed
30613321
UniProt
P50172
|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)
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