Structure of PDB 3qqp Chain D Binding Site BS01

Receptor Information
>3qqp Chain D (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKE
TLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILN
HITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVS
SLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLID
TETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIR
NPSRKILE
Ligand information
Ligand IDS05
InChIInChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)
InChIKeyUTSIHHDNMUZNMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CCCN2C(=O)N3CCC(CC3)c4cnc[nH]4
ACDLabs 12.01O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4
CACTVS 3.370O=C(N1CCC(CC1)c2[nH]cnc2)N3CCCc4ccccc34
FormulaC18 H22 N4 O
Name3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
ChEMBLCHEMBL1761844
DrugBank
ZINCZINC000071318598
PDB chain3qqp Chain D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qqp Pyrrolidine-pyrazole ureas as potent and selective inhibitors of 11beta-hydroxysteroid-dehydrogenase type 1.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		I121 Y183 G216 T222
Binding residue
(residue number reindexed from 1)		I102 Y164 G197 T203
Annotation score1
Binding affinityBindingDB: IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S151 Y164 K168
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:3qqp, PDBe:3qqp, PDBj:3qqp
PDBsum3qqp
PubMed21439819
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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