Structure of PDB 3byz Chain B Binding Site BS02

Receptor Information
>3byz Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVS
HCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSL
NLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVA
YPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKA
VSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKIL
EFLYS
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 B Residue 602 [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)		T124 L171 A172 Y183
Binding residue
(residue number reindexed from 1)		T98 L145 A146 Y157
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) S144 Y157 K161
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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