Structure of PDB 5c1w Chain A Binding Site BS02

Receptor Information
>5c1w Chain A (length=325) 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
PTEPLLKACRDNLSQWEKVIRGEET
Ligand information
Ligand ID4XS
InChIInChI=1S/C8H8Cl2N2/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3
InChIKeyAEKXEKPMZIZYLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(nc(nc1Cl)C2CC2)Cl
ACDLabs 12.01c1(Cl)c(C)c(nc(n1)C2CC2)Cl
CACTVS 3.385Cc1c(Cl)nc(nc1Cl)C2CC2
FormulaC8 H8 Cl2 N2
Name4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
ChEMBLCHEMBL3622905
DrugBank
ZINCZINC000071790336
PDB chain5c1w 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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PDB5c1w Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L665 Y683 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		L229 Y247 M267 Q280 F283
Annotation score1
Binding affinityMOAD: Ki=8.7uM
PDBbind-CN: -logKd/Ki=5.06,Ki=8.7uM
BindingDB: Ki=8700nM
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:5c1w, PDBe:5c1w, PDBj:5c1w
PDBsum5c1w
PubMed26378882
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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