Structure of PDB 3tfq Chain B Binding Site BS02

Receptor Information
>3tfq Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGA
HVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKL
MGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLK
QSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVS
ITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYD
SSRWTTLLIRNPCRKILEELYSTSYNMDRFI
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 B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 L126 S170 Y183 G216 T222 A226
Binding residue
(residue number reindexed from 1)		I112 T115 L117 S161 Y174 G207 T213 A217
Annotation score1
Binding affinityMOAD: ic50=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S161 Y174 K178
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tfq, PDBe:3tfq, PDBj:3tfq
PDBsum3tfq
PubMed21983444
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

[Back to BioLiP]