Structure of PDB 4mrz Chain A Binding Site BS01

Receptor Information
>4mrz 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 ID2ZV
InChIInChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
InChIKeyIKMZGACFMXZAAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccnc(c1[N+](=O)[O-])N
CACTVS 3.385Cc1ccnc(N)c1[N+]([O-])=O
ACDLabs 12.01O=[N+]([O-])c1c(ccnc1N)C
FormulaC6 H7 N3 O2
Name4-methyl-3-nitropyridin-2-amine
ChEMBLCHEMBL3981727
DrugBank
ZINCZINC000019015177
PDB chain4mrz 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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PDB4mrz Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		F696 Q726 F729
Binding residue
(residue number reindexed from 1)		F251 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=300uM
PDBbind-CN: -logKd/Ki=3.52,Ki=300uM
BindingDB: Ki=300000nM
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:4mrz, PDBe:4mrz, PDBj:4mrz
PDBsum4mrz
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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