Structure of PDB 5c29 Chain A Binding Site BS02

Receptor Information
>5c29 Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIM
SVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCH
DLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFST
LSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRD
RVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPM
MDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWE
KVIRGEE
Ligand information
Ligand ID4XY
InChIInChI=1S/C11H16ClN3/c1-3-6-13-10-7(2)9(12)14-11(15-10)8-4-5-8/h8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyYWNJZQBPACVEDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCNc1c(c(nc(n1)C2CC2)Cl)C
CACTVS 3.385CCCNc1nc(nc(Cl)c1C)C2CC2
ACDLabs 12.01c2(NCCC)c(c(Cl)nc(C1CC1)n2)C
FormulaC11 H16 Cl N3
Name6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine
ChEMBLCHEMBL3621548
DrugBank
ZINC
PDB chain5c29 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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PDB5c29 Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H515 I682 Y683 Q716 F719
Binding residue
(residue number reindexed from 1)		H62 I229 Y230 Q263 F266
Annotation score1
Binding affinityMOAD: Ki=880nM
PDBbind-CN: -logKd/Ki=6.06,Ki=880nM
BindingDB: Ki=880nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5c29, PDBe:5c29, PDBj:5c29
PDBsum5c29
PubMed26378882
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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