Structure of PDB 5sfo Chain C Binding Site BS02

Receptor Information
>5sfo Chain C (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 IDILZ
InChIInChI=1S/C21H28N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,17,23H,6,9-14H2,1-2H3,(H,22,28)/t17-/m1/s1
InChIKeyOXTMXHOZNMDBIP-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
CACTVS 3.385CN1C[CH](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
ACDLabs 12.01O=C(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1
FormulaC21 H28 N6 O2
Name4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfo Chain C 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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PDB5sfo A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 V722 G725 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 F239 P255 M256 E264 V265 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
View graph for
Biological Process
External links
PDB RCSB:5sfo, PDBe:5sfo, PDBj:5sfo
PDBsum5sfo
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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