Structure of PDB 7faq Chain A Binding Site BS02

Receptor Information
>7faq Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQ
NFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQN
KLTDLEILALLIAALSHDLDHRGVNNSIMEHHHFDQCLMILNSPGNQILS
GLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQK
ELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGNKIPSMQVGFID
AICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
Ligand information
Ligand ID2OI
InChIInChI=1S/C19H17ClN2O2/c1-24-16-7-6-14-17-13(8-9-21-19(14)23)15(22-18(16)17)10-11-2-4-12(20)5-3-11/h2-7,22H,8-10H2,1H3,(H,21,23)
InChIKeyBBDGBXJCUOGYNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c3c1[nH]c(c3CCNC2=O)Cc4ccc(cc4)Cl
CACTVS 3.385COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23
FormulaC19 H17 Cl N2 O2
Name2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
ChEMBL
DrugBank
ZINC
PDB chain7faq 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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PDB7faq Free energy perturbation (FEP)-guided scaffold hopping.
Resolution2.20014 Å
Binding residue
(original residue number in PDB)		Y612 I768 V782 F786 F787 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		Y76 I216 V230 F234 F235 M244 Q245 F248
Annotation score1
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
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Biological Process
External links
PDB RCSB:7faq, PDBe:7faq, PDBj:7faq
PDBsum7faq
PubMed35530128
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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