Structure of PDB 4msn Chain A Binding Site BS01

Receptor Information
>4msn Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand ID2ZQ
InChIInChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
InChIKeyOQHHSGRZCKGLCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cccnc2c(c1)[N+](=O)[O-]
ACDLabs 12.01
CACTVS 3.385
[O-][N+](=O)c1cccc2cccnc12
FormulaC9 H6 N2 O2
Name8-nitroquinoline
ChEMBLCHEMBL167727
DrugBank
ZINCZINC000000334909
PDB chain4msn 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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PDB4msn Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution2.3 Å
Binding residue
(original residue number in PDB)
M713 Q726 F729
Binding residue
(residue number reindexed from 1)
M268 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=94uM
PDBbind-CN: -logKd/Ki=4.03,Ki=94uM
BindingDB: Ki=94000nM
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:4msn, PDBe:4msn, PDBj:4msn
PDBsum4msn
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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