Structure of PDB 3g49 Chain D Binding Site BS02

Receptor Information
>3g49 Chain D (length=263) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFRPEMLQGKKVIVTGASKGIGREIAYHLAKMGAHVVVTARSKEALQKVV
ARCLELGAASAHYIAGSMEDMTFAEEFVAEAGNLMGGLDMLILNHVLYNR
LTFFHGEIDNVRKSMEVNFHSFVVLSVAAMPMLMQSQGSIAVVSSVAGKI
TYPLIAPYSASKFALDGFFSTLRSEFLVNKVNVSITLCILGLIDTETAIK
ATSGIYLGPASPKEECALEIIKGTALRQDEMYYVGSRWVPYLLGNPGRKI
MEFLSAAEYNWDN
Ligand information
Ligand ID3G4
InChIInChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
InChIKeyJNWQLOFSMUGRNY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl
ACDLabs 10.04O=S(=O)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C
CACTVS 3.341CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
FormulaC18 H22 Cl N3 O3 S
Name2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
ChEMBLCHEMBL495597
DrugBankDB07056
ZINCZINC000034660905
PDB chain3g49 Chain D Residue 2007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g49 N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N888 V935 Y941 I944 Y947 G980 Y995
Binding residue
(residue number reindexed from 1)		N99 V146 Y152 I155 Y158 G191 Y206
Annotation score1
Binding affinityMOAD: Ki=287nM
Enzymatic activity
Catalytic site (original residue number in PDB) S933 Y947 K951
Catalytic site (residue number reindexed from 1) S144 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:3g49, PDBe:3g49, PDBj:3g49
PDBsum3g49
PubMed19473839
UniProtQ6QLL4|DHI1_CAVPO 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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