Structure of PDB 6znd Chain A Binding Site BS02

Receptor Information
>6znd Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPVAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLAR
FCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFI
SCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTH
GCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRN
NKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMG
NRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASN
REHWTKVSHKFTIRGLPNNSLDFL
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 A 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 Q812 I826 M847 Q859 F862
Binding residue
(residue number reindexed from 1)		L179 Q221 I235 M256 Q268 F271
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
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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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