Structure of PDB 6ezf Chain A Binding Site BS02

Receptor Information
>6ezf Chain A (length=342) 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
KAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFLDEELE
Ligand information
Ligand IDC6Z
InChIInChI=1S/C11H8Cl2N2S/c12-8-2-1-7(10(13)6-8)5-9-3-4-11(16)15-14-9/h1-4,6H,5H2,(H,15,16)
InChIKeyAOKAGOZDKVLYMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)Cl)Cc2ccc(nn2)S
CACTVS 3.385Sc1ccc(Cc2ccc(Cl)cc2Cl)nn1
FormulaC11 H8 Cl2 N2 S
Name6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol
ChEMBL
DrugBank
ZINCZINC000003052260
PDB chain6ezf 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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PDB6ezf Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A717 L718 Q812 I826 F830 Q859 F862
Binding residue
(residue number reindexed from 1)		A138 L139 Q233 I247 F251 Q280 F283
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6ezf, PDBe:6ezf, PDBj:6ezf
PDBsum6ezf
PubMed29559702
UniProtO00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)

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