Structure of PDB 5sf3 Chain B Binding Site BS02

Receptor Information
>5sf3 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 IDIJA
InChIInChI=1S/C22H19N9O2/c1-30-19(16(12-25-30)20(32)23-11-15-7-9-24-29-15)21(33)27-18-8-10-31-13-17(26-22(31)28-18)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,32)(H,24,29)(H,26,27,28,33)
InChIKeyDQNZQJQHFIIAND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
ACDLabs 12.01O=C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
FormulaC22 H19 N9 O2
Name1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sf3 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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PDB5sf3 A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S677 T685 T688 A689 Y693 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S221 T229 T232 A233 Y237 P256 M257 E265 V266 G269 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
View graph for
Biological Process
External links
PDB RCSB:5sf3, PDBe:5sf3, PDBj:5sf3
PDBsum5sf3
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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