Structure of PDB 3tfq Chain E Binding Site BS02

Receptor Information
>3tfq Chain E (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKV
VSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNT
SLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGK
VAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAM
KAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPCRK
ILEELYSTS
Ligand information
Ligand ID07M
InChIInChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
InChIKeyRMZOHPFYZBRDJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3
ACDLabs 12.01N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3
CACTVS 3.370Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N
FormulaC16 H12 N4 O2 S
Name8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
ChEMBLCHEMBL1911701
DrugBank
ZINCZINC000073140046
PDB chain3tfq Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tfq Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I121 T124 S125 L126 S170 Y183 T222 A226
Binding residue
(residue number reindexed from 1)		I97 T100 S101 L102 S146 Y159 T198 A202
Annotation score1
Binding affinityMOAD: ic50=12nM
Enzymatic activity
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:3tfq, PDBe:3tfq, PDBj:3tfq
PDBsum3tfq
PubMed21983444
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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