Structure of PDB 5sfv Chain B Binding Site BS02

Receptor Information
>5sfv Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDIQ9
InChIInChI=1S/C17H22N6O2/c1-21-15(13(11-18-21)17(25)22-8-4-9-22)16(24)19-14-7-10-23(20-14)12-5-2-3-6-12/h7,10-12H,2-6,8-9H2,1H3,(H,19,20,24)
InChIKeyQIYKGBSCFQPUEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn(n3)C4CCCC4
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn(n3)C4CCCC4
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn(n1)C1CCCC1
FormulaC17 H22 N6 O2
Name4-(azetidine-1-carbonyl)-N-(1-cyclopentyl-1H-pyrazol-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfv 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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PDB5sfv A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		H525 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H69 I236 M257 Q270 F273
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:5sfv, PDBe:5sfv, PDBj:5sfv
PDBsum5sfv
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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