Structure of PDB 1zkl Chain A Binding Site BS02

Receptor Information
>1zkl Chain A (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYNGQAKCMLEKVGNWNFDIFLFDRLTNGNSLVSLTFHLFSLHGLIEYFH
LDMMKLRRFLVMIQEDYHSQNPYHNAVHAADVTQAMHCYLKEPKLANSVT
PWDILLSLIAAATHDLDHPGVNQPFLIKTNHYLATLYKNTSVLENHHWRS
AVGLLRESGLFSHLPLESRQQMETQIGALILATDISRQNEYLSLFRSHLD
RGDLCLEDTRHRHLVLQMALKCADICNPCRTWELSKQWSEKVTEEFFHQG
DIEKKYHLGVSPLCDRHTESIANIQIGFMTYLVEPLFTEWARFSNTRLSQ
TMLGHVGLNKASWKGLQ
Ligand information
Ligand IDIBM
InChIInChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyAPIXJSLKIYYUKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C
CACTVS 3.341CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
ACDLabs 10.04O=C2c1ncnc1N(C(=O)N2C)CC(C)C
FormulaC10 H14 N4 O2
Name3-ISOBUTYL-1-METHYLXANTHINE
ChEMBLCHEMBL275084
DrugBankDB07954
ZINCZINC000003861807
PDB chain1zkl Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zkl Multiple elements jointly determine inhibitor selectivity of cyclic nucleotide phosphodiesterases 4 and 7
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Y211 F384 Q413 F416
Binding residue
(residue number reindexed from 1)		Y73 F246 Q275 F278
Annotation score1
Binding affinityMOAD: ic50=8.1uM
PDBbind-CN: -logKd/Ki=5.09,IC50=8.1uM
BindingDB: IC50=85600nM,Ki=4000nM
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:1zkl, PDBe:1zkl, PDBj:1zkl
PDBsum1zkl
PubMed15994308
UniProtQ13946|PDE7A_HUMAN High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (Gene Name=PDE7A)

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