Structure of PDB 6znd Chain B Binding Site BS02

Receptor Information
>6znd Chain B (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFI
NNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTN
YLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERH
HFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKD
LQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKE
FFSQGDLEKAMPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAA
ELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDQMZ
InChIInChI=1S/C20H23N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)19(26)24-8-4-5-13(11-24)15-6-7-21-20-22-12-23-25(15)20/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3/t13-/m0/s1
InChIKeyQRHYHQMFAMRYKQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3ccnc4ncnn34
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)N2CCC[C@@H](C2)c3ccnc4ncnn34
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)N2CCCC(C2)c3ccnc4n3ncn4
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)N2CCC[C@@H](C2)c3ccnc4n3ncn4
FormulaC20 H23 N5 O4
Name[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
ChEMBL
DrugBank
ZINCZINC000012118845
PDB chain6znd Chain B Residue 1003 [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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PDB6znd [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L770 I826 Y827 F830 M847 Q859 F862
Binding residue
(residue number reindexed from 1)		L191 I247 Y248 F251 M265 Q277 F280
Annotation score1
Binding affinityMOAD: ic50=66nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6znd, PDBe:6znd, PDBj:6znd
PDBsum6znd
PubMed33105987
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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