Structure of PDB 5sjw Chain A Binding Site BS02

Receptor Information
>5sjw Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDK9O
InChIInChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyWUTXTLLQXHZSAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4
CACTVS 3.385CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
FormulaC21 H20 Cl N5 O
Name4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sjw Chain A Residue 805 [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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PDB5sjw Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 G725 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 F239 P255 M256 E264 G268 F272
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sjw, PDBe:5sjw, PDBj:5sjw
PDBsum5sjw
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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