Structure of PDB 4myq Chain A Binding Site BS01

Receptor Information
>4myq Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQ
ERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLS
TPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDES
VLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHM
SLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLE
LYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIV
HPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPQCQGLMEKFQF
Ligand information
Ligand ID19T
InChIInChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyFDVSPBLZPJMXFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
ACDLabs 12.01Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
OpenEye OEToolkits 1.7.6CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C
FormulaC19 H18 Cl N3 O2 S
Name(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
ChEMBLCHEMBL1782306
DrugBank
ZINCZINC000034805518
PDB chain4myq Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4myq Structural basis for the design of selective phosphodiesterase 4B inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y405 M519 N567 I582 F586 M603 Q615 F618 L674 K677
Binding residue
(residue number reindexed from 1)		Y82 M196 N244 I259 F263 M280 Q292 F295 L339 K342
Annotation score1
Binding affinityMOAD: ic50=32nM
PDBbind-CN: -logKd/Ki=7.49,IC50=32nM
BindingDB: IC50=32nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:4myq, PDBe:4myq, PDBj:4myq
PDBsum4myq
PubMed24361374
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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