Structure of PDB 4yyz Chain A Binding Site BS02

Receptor Information
>4yyz Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVV
SHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTS
LNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKV
AYPLVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMK
AVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPSRKI
LEELYSTSY
Ligand information
Ligand ID4JX
InChIInChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19-
InChIKeyXAKHQMQFIBQWBI-VTPCDMJMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5
CACTVS 3.385Cc1cc(C)n2ncc(C(=O)NC3[CH]4CC5C[CH]3CC(O)(C5)C4)c2n1
CACTVS 3.385Cc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)c(cn2)C(=O)NC3C4CC5CC3CC(C5)(C4)O)C
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)c(cn2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O)C
FormulaC19 H24 N4 O2
NameN-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4yyz Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4yyz Design of pyrozolo-pyrimidines as 11beta-HSD1 inhibitors through optimisation of molecular electrostatic potential.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T124 S170 Y177 Y183 L217 A226
Binding residue
(residue number reindexed from 1)		T99 S145 Y152 Y158 L192 A201
Annotation score1
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:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4yyz, PDBe:4yyz, PDBj:4yyz
PDBsum4yyz
PubMed
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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