Structure of PDB 5qij Chain B Binding Site BS01

Receptor Information
>5qij Chain B (length=265) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKV
VSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQT
SLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGK
MTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAM
KEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRK
IMEFFSLRYYNKDMF
Ligand information
Ligand IDHJG
InChIInChI=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
InChIKeyPTIFVLOBVCIMKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
ACDLabs 12.01c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)ccc4Cl
OpenEye OEToolkits 2.0.6CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc4)Cl)O
FormulaC18 H18 Cl N3 O
Name2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
ChEMBLCHEMBL4301600
DrugBank
ZINC
PDB chain5qij Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5qij Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
Resolution2.65 Å
Binding residue
(original residue number in PDB)		M276 F279 S280 Y283
Binding residue
(residue number reindexed from 1)		M252 F255 S256 Y259
Annotation score1
Binding affinityBindingDB: 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5qij, PDBe:5qij, PDBj:5qij
PDBsum5qij
PubMed30613321
UniProtP50172|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)

[Back to BioLiP]