Structure of PDB 4pm0 Chain A Binding Site BS02

Receptor Information
>4pm0 Chain A (length=318) 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
TMLGHVGLNKASWKGLQR
Ligand information
Ligand ID32V
InChIInChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)
InChIKeyOANQHUSHGBNVCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3
ACDLabs 12.01O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2
OpenEye OEToolkits 1.9.2CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3
FormulaC15 H17 N3 O S
Name2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL3354169
DrugBank
ZINCZINC000263620824
PDB chain4pm0 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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PDB4pm0 Discovery of 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one Derivatives as a New Series of Potent Phosphodiesterase 7 Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y211 I363 N365 V380 F384 I412 Q413 F416
Binding residue
(residue number reindexed from 1)		Y73 I225 N227 V242 F246 I274 Q275 F278
Annotation score1
Binding affinityMOAD: ic50=45nM
PDBbind-CN: -logKd/Ki=7.35,IC50=45nM
BindingDB: IC50=45nM
Enzymatic activity
Catalytic site (original residue number in PDB) S169 A250
Catalytic site (residue number reindexed from 1) S31 A112
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:4pm0, PDBe:4pm0, PDBj:4pm0
PDBsum4pm0
PubMed25383422
UniProtQ13946|PDE7A_HUMAN High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (Gene Name=PDE7A)

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