Structure of PDB 4fcb Chain B Binding Site BS02

Receptor Information
>4fcb Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYTSTMEQHHFSQTVSILQLEGHN
IFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQ
SHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQ
PIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNL
SQWEKVIRGE
Ligand information
Ligand ID0T7
InChIInChI=1S/C25H24N4O/c1-4-7-24-27-17(3)25-16(2)26-22-14-20(12-13-23(22)29(24)25)30-15-19-11-10-18-8-5-6-9-21(18)28-19/h5-6,8-14H,4,7,15H2,1-3H3
InChIKeyGTARNYHXAGVZST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n4c3c(ccc(OCc1nc2c(cc1)cccc2)c3)n5c(c4C)c(nc5CCC)C
OpenEye OEToolkits 1.7.6CCCc1nc(c2n1c3ccc(cc3nc2C)OCc4ccc5ccccc5n4)C
CACTVS 3.370CCCc1nc(C)c2n1c3ccc(OCc4ccc5ccccc5n4)cc3nc2C
FormulaC25 H24 N4 O
Name3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
ChEMBL
DrugBank
ZINCZINC000095921213
PDB chain4fcb Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fcb Novel triazines as potent and selective phosphodiesterase 10A inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y514 I682 Y683 F686 P702 M703 E711 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y78 I233 Y234 F237 P253 M254 E262 G266 Q267 F270
Annotation score1
Binding affinityMOAD: ic50=2.9nM
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:4fcb, PDBe:4fcb, PDBj:4fcb
PDBsum4fcb
PubMed22902656
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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