Structure of PDB 5sfn Chain A Binding Site BS02

Receptor Information
>5sfn 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 IDILS
InChIInChI=1S/C19H22N6O2/c1-23-15-7-4-3-6-14(15)22-16(23)8-9-20-18(26)17-13(12-21-24(17)2)19(27)25-10-5-11-25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,26)
InChIKeyRDRUHVXSVRSDJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)NCCc1nc2ccccc2n1C)N1CCC1
FormulaC19 H22 N6 O2
Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL3649521
DrugBank
ZINCZINC000144077503
PDB chain5sfn Chain A 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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PDB5sfn A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		I692 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 M256 G268 Q269 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:5sfn, PDBe:5sfn, PDBj:5sfn
PDBsum5sfn
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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