Structure of PDB 5c2a Chain A Binding Site BS02

Receptor Information
>5c2a Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID4Y2
InChIInChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
InChIKeyBKAQDKUFAULKQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1
ACDLabs 12.01c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
OpenEye OEToolkits 1.9.2Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C
FormulaC14 H17 Cl N4 S
Name6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
ChEMBLCHEMBL3622879
DrugBank
ZINCZINC000263620271
PDB chain5c2a Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c2a Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y514 H515 I682 Y683 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		Y78 H79 I246 Y247 F250 M267 Q280 F283
Annotation score1
Binding affinityMOAD: Ki=4.8nM
PDBbind-CN: -logKd/Ki=8.32,Ki=4.8nM
BindingDB: Ki=4.8nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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:5c2a, PDBe:5c2a, PDBj:5c2a
PDBsum5c2a
PubMed26378882
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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