Structure of PDB 3tgg Chain A Binding Site BS02

Receptor Information
>3tgg 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]
ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLV
QNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQ
NKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMYNDESVLEHH
HFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGE
FFELIRKNQFNLEDPHEKELFLAMLMTACDLSAITKPWPIQQRIAELVAT
EFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTH
VSEDCFPLLDGCRKNRQKWQALAE
Ligand information
Ligand ID0H3
InChIInChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)
InChIKeyWVANLBXFBJNOKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCOCCN1C(=O)N=C(NCCOC(C)C)c2cnc(cc12)c3ccc(OC)nc3
OpenEye OEToolkits 1.7.6CCCOCCN1c2cc(ncc2C(=NC1=O)NCCOC(C)C)c3ccc(nc3)OC
ACDLabs 12.01O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C
FormulaC23 H31 N5 O4
Name7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
ChEMBLCHEMBL1916290
DrugBank
ZINCZINC000073160631
PDB chain3tgg Chain A Residue 999 [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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PDB3tgg Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		A767 I768 Q775 V782 F786 L804 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		A233 I234 Q241 V248 F252 L270 M282 Q283 F286
Annotation score1
Binding affinityBindingDB: IC50=0.100000nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tgg, PDBe:3tgg, PDBj:3tgg
PDBsum3tgg
PubMed21955943
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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