Structure of PDB 4nmh Chain B Binding Site BS01

Receptor Information
>4nmh Chain B (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVV
SRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTS
LSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKV
TYPMVAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMK
EISGIINAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKI
MEFFSLRYYNKDMF
Ligand information
Ligand ID2KG
InChIInChI=1S/C19H21NO4S/c1-19(2)17(15-10-5-6-11-16(15)24-3)20(18(19)21)13-8-7-9-14(12-13)25(4,22)23/h5-12,17H,1-4H3/t17-/m0/s1
InChIKeyJTEHJTAGXBHCOJ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
ACDLabs 12.01O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
CACTVS 3.385COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
OpenEye OEToolkits 1.7.6CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
FormulaC19 H21 N O4 S
Name(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
ChEMBL
DrugBank
ZINCZINC000098208189
PDB chain4nmh 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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PDB4nmh Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11-beta-HSD1)
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I121 T124 S170 Y177 Y183 G216 L217 A223 I227 I231
Binding residue
(residue number reindexed from 1)		I96 T99 S145 Y152 Y158 G191 L192 A198 I202 I206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S125 H130 Q160 S170 Y183 K187
Catalytic site (residue number reindexed from 1) S100 H105 Q135 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: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:4nmh, PDBe:4nmh, PDBj:4nmh
PDBsum4nmh
PubMed
UniProtP50172|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)

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