Structure of PDB 4msc Chain A Binding Site BS01

Receptor Information
>4msc Chain A (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRS
CGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTL
FTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFS
QTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEE
MYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFW
AEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPP
TEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand ID2ZT
InChIInChI=1S/C19H14N2O/c1-2-6-18-14(4-1)7-9-16(21-18)13-22-17-10-8-15-5-3-11-20-19(15)12-17/h1-12H,13H2
InChIKeyXVPLFTQUQMWPKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc(n2)COc3ccc4cccnc4c3
CACTVS 3.385C(Oc1ccc2cccnc2c1)c3ccc4ccccc4n3
ACDLabs 12.01n4c3cc(OCc1nc2ccccc2cc1)ccc3ccc4
FormulaC19 H14 N2 O
Name2-[(quinolin-7-yloxy)methyl]quinoline
ChEMBLCHEMBL4583461
DrugBank
ZINCZINC000098208363
PDB chain4msc 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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PDB4msc Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		Y693 P712 M713 E721 G725 F729
Binding residue
(residue number reindexed from 1)		Y246 P265 M266 E274 G278 F282
Annotation score1
Binding affinityMOAD: Ki=1.1uM
PDBbind-CN: -logKd/Ki=5.96,Ki=1.1uM
BindingDB: Ki=1100nM
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:4msc, PDBe:4msc, PDBj:4msc
PDBsum4msc
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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