Structure of PDB 4iju Chain A Binding Site BS02

Receptor Information
>4iju Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVV
SHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTS
LNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKV
AYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMK
AVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPCRKI
LEELYSTSYNMDRFIN
Ligand information
Ligand ID1EO
InChIInChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+
InChIKeyWEOITARZWXYXSX-KDURUIRLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F
CACTVS 3.370OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F
FormulaC19 H18 F N3 O2
Name(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain4iju Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iju Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
Resolution2.35 Å
Binding residue
(original residue number in PDB)		T124 S170 L171 Y177 Y183 G216 A223 M233
Binding residue
(residue number reindexed from 1)		T99 S145 L146 Y152 Y158 G191 A198 M208
Annotation score1
Binding affinityMOAD: ic50=5.1nM
BindingDB: IC50=5.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S145 Y158 K162
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:4iju, PDBe:4iju, PDBj:4iju
PDBsum4iju
PubMed25050169
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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