Structure of PDB 4msa Chain A Binding Site BS01

Receptor Information
>4msa 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 ID2ZM
InChIInChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKeyXPAZGLFMMUODDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cc2ncnc2cc1
OpenEye OEToolkits 1.7.6c1cc2c(cc1[N+](=O)[O-])nc[nH]2
CACTVS 3.385[O-][N+](=O)c1ccc2[nH]cnc2c1
FormulaC7 H5 N3 O2
Name5-nitro-1H-benzimidazole
ChEMBLCHEMBL164921
DrugBank
ZINCZINC000004693007
PDB chain4msa 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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PDB4msa Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L675 S677 I692 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		L230 S232 I247 F251 Q281 F284
Annotation score1
Binding affinityMOAD: Ki=500uM
PDBbind-CN: -logKd/Ki=3.30,Ki=500uM
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:4msa, PDBe:4msa, PDBj:4msa
PDBsum4msa
PubMed24375910
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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