Structure of PDB 6msa Chain A Binding Site BS02

Receptor Information
>6msa 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]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGEETATW
Ligand information
Ligand IDJY4
InChIInChI=1S/C12H12N4O2/c1-6-11-7-4-9(17-2)10(18-3)5-8(7)14-16-12(11)15-13-6/h4-5H,1-3H3,(H,13,15,16)
InChIKeyNOAZBIGPIKIKDQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c23c1c(cc(c(c1)OC)OC)nnc2nnc3C
CACTVS 3.385COc1cc2nnc3n[nH]c(C)c3c2cc1OC
OpenEye OEToolkits 2.0.6Cc1c2c3cc(c(cc3nnc2n[nH]1)OC)OC
FormulaC12 H12 N4 O2
Name7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline
ChEMBLCHEMBL4534373
DrugBank
ZINCZINC000009060386
PDB chain6msa 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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PDB6msa Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		L635 L675 I692 Q726 F729
Binding residue
(residue number reindexed from 1)		L189 L229 I246 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=7.08,IC50=84nM
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:6msa, PDBe:6msa, PDBj:6msa
PDBsum6msa
PubMed30587449
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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