Structure of PDB 4msn Chain A Binding Site BS01
Receptor Information
>4msn Chain A (length=330) Species:
9606
(Homo sapiens) [
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AGTSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVH
RSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNH
TLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHH
FSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQL
EEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAE
FWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQIL
PPTEPLLKACRDNLSQWEKVIRGEETATWI
Ligand information
Ligand ID
2ZQ
InChI
InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
InChIKey
OQHHSGRZCKGLCY-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1cc2cccnc2c(c1)[N+](=O)[O-]
ACDLabs 12.01
CACTVS 3.385
[O-][N+](=O)c1cccc2cccnc12
Formula
C9 H6 N2 O2
Name
8-nitroquinoline
ChEMBL
CHEMBL167727
DrugBank
ZINC
ZINC000000334909
PDB chain
4msn Chain A Residue 900 [
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Receptor-Ligand Complex Structure
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PDB
4msn
Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
M713 Q726 F729
Binding residue
(residue number reindexed from 1)
M268 Q281 F284
Annotation score
1
Binding affinity
MOAD
: 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
PDBsum
4msn
PubMed
24375910
UniProt
Q9Y233
|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)
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