Structure of PDB 4fcd Chain A Binding Site BS02

Receptor Information
>4fcd Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRS
CGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTL
FTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFS
QTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEE
MYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFW
AEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPP
TEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID0T6
InChIInChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3
InChIKeyZXGQTWGCVTUQHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4ccccc4c3nc(c2nnc1c(OC)cc(OC)cc1n23)C
OpenEye OEToolkits 1.7.6Cc1c2nnc3c(n2c(n1)c4ccccc4Cl)cc(cc3OC)OC
CACTVS 3.370COc1cc(OC)c2nnc3n(c2c1)c(nc3C)c4ccccc4Cl
FormulaC18 H15 Cl N4 O2
Name1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
ChEMBLCHEMBL2069321
DrugBank
ZINCZINC000068206864
PDB chain4fcd 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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PDB4fcd Novel triazines as potent and selective phosphodiesterase 10A inhibitors.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		H515 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		H78 I245 F249 M266 Q279 F282
Annotation score1
Binding affinityMOAD: ic50=0.28nM
PDBbind-CN: -logKd/Ki=9.55,IC50=0.28nM
BindingDB: IC50=0.28nM
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:4fcd, PDBe:4fcd, PDBj:4fcd
PDBsum4fcd
PubMed22902656
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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