Structure of PDB 6ko0 Chain A Binding Site BS01

Receptor Information
>6ko0 Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRF
IMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACL
CHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIF
STLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSH
RDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPI
PMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQ
WEKVIRGE
Ligand information
Ligand IDDKU
InChIInChI=1S/C25H20N2O2/c1-17-11-13-22-21(15-17)26-24(27(22)19-7-3-2-4-8-19)14-12-18-16-29-23-10-6-5-9-20(23)25(18)28/h2-11,13,15-16H,12,14H2,1H3
InChIKeyHMWKWNLDAUQIGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O
CACTVS 3.385Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5
FormulaC25 H20 N2 O2
Name3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
ChEMBLCHEMBL5280875
DrugBank
ZINC
PDB chain6ko0 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ko0 Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors.
Resolution2.60003 Å
Binding residue
(original residue number in PDB)		L675 V678 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L214 V217 Y232 F235 P251 M252 E260 G264 Q265 F268
Annotation score1
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:6ko0, PDBe:6ko0, PDBj:6ko0
PDBsum6ko0
PubMed32105440
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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