Structure of PDB 5sfu Chain A Binding Site BS02

Receptor Information
>5sfu 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 IDIQ3
InChIInChI=1S/C23H23N7O2/c31-22(29-20-13-24-8-7-17(20)23(32)30-9-1-2-10-30)21-19(27-16-11-25-14-26-12-16)6-5-18(28-21)15-3-4-15/h5-8,11-15,27H,1-4,9-10H2,(H,29,31)
InChIKeyUZYSPHDFZZFZPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1cnccc1C(=O)N2CCCC2)c3nc(ccc3Nc4cncnc4)C5CC5
ACDLabs 12.01O=C(c1ccncc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N1CCCC1
OpenEye OEToolkits 2.0.7c1cc(nc(c1Nc2cncnc2)C(=O)Nc3cnccc3C(=O)N4CCCC4)C5CC5
FormulaC23 H23 N7 O2
Name6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide
ChEMBLCHEMBL3685449
DrugBank
ZINCZINC000169701675
PDB chain5sfu 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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PDB5sfu A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S677 V678 T688 I692 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 T231 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:5sfu, PDBe:5sfu, PDBj:5sfu
PDBsum5sfu
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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