Structure of PDB 4ijv Chain A Binding Site BS02

Receptor Information
>4ijv 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 ID1EN
InChIInChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2
InChIKeyOUNKWLWWQCCPIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5ccc(cc5)Cl)F
ACDLabs 12.01Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5
FormulaC21 H15 Cl F N3 O
Name3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
ChEMBLCHEMBL3318965
DrugBank
ZINCZINC000098207959
PDB chain4ijv 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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PDB4ijv 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 Y177 Y183 G216 L217 T222 V231
Binding residue
(residue number reindexed from 1)		T99 S145 Y152 Y158 G191 L192 T197 V206
Annotation score1
Binding affinityMOAD: ic50=0.7nM
BindingDB: IC50=0.700000nM
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:4ijv, PDBe:4ijv, PDBj:4ijv
PDBsum4ijv
PubMed25050169
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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