Structure of PDB 5zz2 Chain A Binding Site BS02

Receptor Information
>5zz2 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQCHSIMEHHHFDQCLMILN
SPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQF
NLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGEKKN
KIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
Ligand information
Ligand ID9M0
InChIInChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
InChIKeyOJEBWOWPCAFLOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12
ACDLabs 12.01c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2
FormulaC22 H13 F N2 O4 S
Name3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
ChEMBLCHEMBL4206819
DrugBank
ZINC
PDB chain5zz2 Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zz2 Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L725 A767 I768 Q775 A783 F786 F787 Q817 F820
Binding residue
(residue number reindexed from 1)		L181 A223 I224 Q231 A239 F242 F243 Q256 F259
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.85,IC50=1.41nM
BindingDB: IC50=1.4nM
Enzymatic activity
Enzyme Commision number 3.1.4.35: 3',5'-cyclic-GMP 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:5zz2, PDBe:5zz2, PDBj:5zz2
PDBsum5zz2
PubMed30148362
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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