Structure of PDB 3byz Chain C Binding Site BS02

Receptor Information
>3byz Chain C (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVV
SHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTS
LNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKV
AYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMK
AVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKI
LEFLY
Ligand information
Ligand IDH11
InChIInChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
InChIKeySBTHYUAUBLEDJY-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC1(C(=O)N=C(S1)NC2CCCCCCC2)C
ACDLabs 10.04O=C1N=C(SC1(CCC)C)NC2CCCCCCC2
OpenEye OEToolkits 1.5.0CCC[C@]1(C(=O)N=C(S1)NC2CCCCCCC2)C
CACTVS 3.341CCC[C]1(C)SC(=NC1=O)NC2CCCCCCC2
CACTVS 3.341CCC[C@]1(C)SC(=NC1=O)NC2CCCCCCC2
FormulaC15 H26 N2 O S
Name(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
ChEMBL
DrugBankDB07866
ZINCZINC000014978727
PDB chain3byz Chain C Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3byz 2-amino-1,3-thiazol-4(5H)-ones as potent and selective 11beta-hydroxysteroid dehydrogenase type 1 inhibitors: enzyme-ligand co-crystal structure and demonstration of pharmacodynamic effects in C57Bl/6 mice.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		S170 L171 A172 Y177 Y183 L217 A223
Binding residue
(residue number reindexed from 1)		S145 L146 A147 Y152 Y158 L192 A198
Annotation score1
Binding affinityBindingDB: Ki=28nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3byz, PDBe:3byz, PDBj:3byz
PDBsum3byz
PubMed18419108
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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