Structure of PDB 4lm4 Chain A Binding Site BS01

Receptor Information
>4lm4 Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand IDJPZ
InChIInChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKeyQMNUDYFKZYBWQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1N=CNc2ccccc12
ACDLabs 12.01O=C2N=CNc1ccccc12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(=O)N=CN2
FormulaC8 H6 N2 O
Namequinazolin-4(1H)-one
ChEMBLCHEMBL266540
DrugBank
ZINCZINC000017970819
PDB chain4lm4 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lm4 Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		L675 S677 I692 Q726 F729
Binding residue
(residue number reindexed from 1)		L230 S232 I247 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=910uM
PDBbind-CN: -logKd/Ki=3.04,Ki=910uM
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:4lm4, PDBe:4lm4, PDBj:4lm4
PDBsum4lm4
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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