Structure of PDB 4ijw Chain D Binding Site BS02

Receptor Information
>4ijw Chain D (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGA
HVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKL
MGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLK
QSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVS
ITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYD
SSRWTTLLIRNPCRKILEELYSTSY
Ligand information
Ligand ID1EQ
InChIInChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyDSIKPABWAOKGSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5
OpenEye OEToolkits 1.7.6c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5CC5
CACTVS 3.370Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC5
FormulaC18 H16 Cl N3
Name3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
ChEMBLCHEMBL3318978
DrugBank
ZINCZINC000098207961
PDB chain4ijw 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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PDB4ijw 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)		S170 Y177 V180 Y183 L217 A223
Binding residue
(residue number reindexed from 1)		S161 Y168 V171 Y174 L208 A214
Annotation score1
Binding affinityMOAD: ic50=1.6nM
BindingDB: IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S161 Y174 K178
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:4ijw, PDBe:4ijw, PDBj:4ijw
PDBsum4ijw
PubMed25050169
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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