Structure of PDB 6ko1 Chain B Binding Site BS02

Receptor Information
>6ko1 Chain B (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRS
CGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTL
FTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFS
QTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEE
MYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFW
AEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPP
TEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand IDDL0
InChIInChI=1S/C25H19ClN2O2/c1-16-7-10-22-21(13-16)27-24(28(22)19-5-3-2-4-6-19)12-8-17-15-30-23-11-9-18(26)14-20(23)25(17)29/h2-7,9-11,13-15H,8,12H2,1H3
InChIKeyUXCWAAKUKNXUNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccc(cc5C4=O)Cl
FormulaC25 H19 Cl N2 O2
Name6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
ChEMBLCHEMBL5274332
DrugBank
ZINC
PDB chain6ko1 Chain B Residue 803 [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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PDB6ko1 Discovery and Optimization of Chromone Derivatives as Novel Selective Phosphodiesterase 10 Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L675 I692 Y693 M713 G725 Q726 G728 F729
Binding residue
(residue number reindexed from 1)		L228 I245 Y246 M266 G278 Q279 G281 F282
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:6ko1, PDBe:6ko1, PDBj:6ko1
PDBsum6ko1
PubMed32105440
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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