Structure of PDB 4kp6 Chain A Binding Site BS01

Receptor Information
>4kp6 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]
NEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRI
SSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTD
LEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVG
FKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMV
ETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIM
EEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADL
VQPDAQDILDTLEDNRNWYQSMIP
Ligand information
Ligand ID1S1
InChIInChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)
InChIKeyAQTLNSKLZWRJEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
CACTVS 3.370CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
OpenEye OEToolkits 1.7.6CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC
FormulaC12 H17 N9
Name2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
ChEMBLCHEMBL2402509
DrugBank
ZINCZINC000095921183
PDB chain4kp6 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kp6 Discovery of triazines as potent, selective and orally active PDE4 inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H234 N395 T407 I410 M431 Q443 F446
Binding residue
(residue number reindexed from 1)		H73 N234 T246 I249 M270 Q282 F285
Annotation score1
Binding affinityMOAD: ic50=0.87nM
PDBbind-CN: -logKd/Ki=9.09,IC50=0.81nM
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
View graph for
Biological Process
External links
PDB RCSB:4kp6, PDBe:4kp6, PDBj:4kp6
PDBsum4kp6
PubMed23806553
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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