Structure of PDB 4yqh Chain A Binding Site BS03

Receptor Information
>4yqh Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSC
GTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLF
TDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQ
TVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEM
YQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWA
EGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPT
EPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID4F7
InChIInChI=1S/C19H16N4/c1-2-6-14(7-3-1)18-13-21-19(23-18)11-10-15-12-20-16-8-4-5-9-17(16)22-15/h1-9,12-13H,10-11H2,(H,21,23)
InChIKeyHMXBVTKCTWFFHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c[nH]c(n2)CCc3cnc4ccccc4n3
CACTVS 3.385C(Cc1cnc2ccccc2n1)c3[nH]cc(n3)c4ccccc4
ACDLabs 12.01c1ccccc1c2nc(nc2)CCc4cnc3ccccc3n4
FormulaC19 H16 N4
Name2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
ChEMBLCHEMBL2180006
DrugBank
ZINCZINC000072318705
PDB chain4yqh 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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PDB4yqh Evolution and synthesis of novel orally bioavailable inhibitors of PDE10A.
Resolution2.308 Å
Binding residue
(original residue number in PDB)		S677 I692 Y693 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S229 I244 Y245 P264 M265 E273 V274 G277 Q278 F281
Annotation score1
Binding affinityMOAD: ic50=0.009uM
PDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
BindingDB: IC50=<500nM
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:4yqh, PDBe:4yqh, PDBj:4yqh
PDBsum4yqh
PubMed25863433
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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