Structure of PDB 3d5q Chain A Binding Site BS02

Receptor Information
>3d5q Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKET
LQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNH
ITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSS
LAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDT
ETAMKAVMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKI
LEFLYSTSYNMDRF
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 A Residue 293 [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 L126 S170 L171 V175 Y177 V180 Y183
Binding residue
(residue number reindexed from 1)		T104 S105 L106 S150 L151 V155 Y157 V160 Y163
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) S150 Y163 K167
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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