Structure of PDB 3d5q Chain C Binding Site BS02

Receptor Information
>3d5q Chain C (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQ
KVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHIT
NTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLA
GKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTET
AMKAVQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEF
LYS
Ligand information
Ligand IDT30
InChIInChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
InChIKeyBDLBQEJTZWWSND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4
ACDLabs 10.04Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4
OpenEye OEToolkits 1.5.0CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F
FormulaC21 H19 F4 N3 O
Name3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
ChEMBLCHEMBL476142
DrugBank
ZINCZINC000039111147
PDB chain3d5q Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d5q Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T124 S125 S170 L171 Y177 Y183
Binding residue
(residue number reindexed from 1)		T102 S103 S148 L149 Y155 Y161
Annotation score1
Binding affinityBindingDB: IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S148 Y161 K165
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:3d5q, PDBe:3d5q, PDBj:3d5q
PDBsum3d5q
PubMed18789704
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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