Structure of PDB 3ch6 Chain A Binding Site BS02
Receptor Information
>3ch6 Chain A (length=264) Species:
9606
(Homo sapiens) [
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EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVV
SHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTS
LNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKV
AYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMK
AVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPCRKI
LEELYSTSYNMDRF
Ligand information
Ligand ID
311
InChI
InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
InChIKey
SIDDLTBLAQYZIZ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C
CACTVS 3.341
Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3
ACDLabs 10.04
O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C
Formula
C20 H23 F N2 O
Name
(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
ChEMBL
CHEMBL406572
DrugBank
DB06992
ZINC
ZINC000024974654
PDB chain
3ch6 Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
3ch6
Pyridine amides as potent and selective inhibitors of 11beta-hydroxysteroid dehydrogenase type 1
Resolution
2.35 Å
Binding residue
(original residue number in PDB)
S170 Y177 P178 Y183 G216 L217 V231
Binding residue
(residue number reindexed from 1)
S145 Y152 P153 Y158 G191 L192 V206
Annotation score
1
Binding affinity
MOAD
: ic50=0.1nM
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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Cellular Component
External links
PDB
RCSB:3ch6
,
PDBe:3ch6
,
PDBj:3ch6
PDBsum
3ch6
PubMed
18485702
UniProt
P28845
|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)
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