Structure of PDB 6zqz Chain B Binding Site BS02

Receptor Information
>6zqz Chain B (length=337) 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
FFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFP
KAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
Ligand information
Ligand IDQOQ
InChIInChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKeyMSZCFMHHPOAAQM-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n3ncn4)C(F)F
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)Cl)CN2CCCC(C2)c3cc(nc4n3ncn4)C(F)F
CACTVS 3.385Cc1cc(CN2CCC[C@@H](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
CACTVS 3.385Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
FormulaC18 H19 Cl F2 N6
Name5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
ChEMBLCHEMBL4797527
DrugBank
ZINC
PDB chain6zqz 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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PDB6zqz [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y655 L809 D811 Q812 I826 Y827 M847 Q859 F862 I866
Binding residue
(residue number reindexed from 1)		Y76 L230 D232 Q233 I247 Y248 M268 Q280 F283 I287
Annotation score1
Binding affinityMOAD: ic50=24nM
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:6zqz, PDBe:6zqz, PDBj:6zqz
PDBsum6zqz
PubMed33105987
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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