Structure of PDB 5qii Chain D Binding Site BS02

Receptor Information
>5qii Chain D (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV
VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMG
GLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQS
NGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSIT
LCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSS
RWTTLLIRNPCRKILEELYSTSY
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 chain5qii Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qii Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
Resolution2.45 Å
Binding residue
(original residue number in PDB)		S170 Y177 Y183 L217 A223
Binding residue
(residue number reindexed from 1)		S159 Y166 Y172 L206 A212
Annotation score1
Binding affinityBindingDB: Ki=0.900000nM,IC50=2.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S159 Y172 K176
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:5qii, PDBe:5qii, PDBj:5qii
PDBsum5qii
PubMed30613321
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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