Structure of PDB 4k26 Chain B Binding Site BS01

Receptor Information
>4k26 Chain B (length=265) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKV
VSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQT
SLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGK
MTQPMIAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAM
KEISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRK
IMEFFSLRYYNKDMF
Ligand information
Ligand IDSFF
InChIInChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
InChIKeyZMDVQNCMHSXAPA-NWDGAFQWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3
OpenEye OEToolkits 1.7.6C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2
CACTVS 3.370O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13
OpenEye OEToolkits 1.7.6C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2
CACTVS 3.370O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13
FormulaC13 H22 N2 O3 S
Name(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
ChEMBLCHEMBL2409730
DrugBank
ZINCZINC000096273925
PDB chain4k26 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k26 1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11-HSD1 inhibitors for the treatment of diabetes.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		I121 S170 L171 A172 Q177 Y183 I227 I231
Binding residue
(residue number reindexed from 1)		I97 S146 L147 A148 Q153 Y159 I203 I207
Annotation score1
Binding affinityMOAD: ic50=1.22uM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S146 Y159 K163
Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
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
Biological Process
GO:0008202 steroid metabolic process
GO:0030324 lung development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k26, PDBe:4k26, PDBj:4k26
PDBsum4k26
PubMed23845218
UniProtP50172|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)

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