Structure of PDB 3kkt Chain B Binding Site BS02

Receptor Information
>3kkt Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQER
DLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTP
ALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVL
ENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSL
LADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELY
RQWTDRIMEEFFQQGDKERERGMEISPMCDKVEKSQVGFIDYIVHPLWET
WADLVQPDAQDILDTLEDNRNWYQSMCQGLMEKFQFEL
Ligand information
Ligand ID0CP
InChIInChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
InChIKeyLITNEAPWQHVPOK-FFSVYQOJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1OC2CC3CCC2C3)C4CNC(=O)NC4
CACTVS 3.352
OpenEye OEToolkits 1.7.0		COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4
CACTVS 3.352COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
FormulaC18 H24 N2 O3
Name5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
ChEMBLCHEMBL1229569
DrugBank
ZINCZINC000003810794
PDB chain3kkt Chain B Residue 1 [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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PDB3kkt Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y233 T407 I410 Q443 F446 L502 M503 F506
Binding residue
(residue number reindexed from 1)		Y80 T254 I257 Q286 F289 L330 M331 F334
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3kkt, PDBe:3kkt, PDBj:3kkt
PDBsum3kkt
PubMed
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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