Structure of PDB 5sfk Chain A Binding Site BS02

Receptor Information
>5sfk 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 IDIL6
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)9-28-6-5-15(27-28)26-17(29)16-14(24-12-7-22-10-23-8-12)4-3-13(25-16)11-1-2-11/h3-8,10-11,24H,1-2,9H2,(H,26,27,29)
InChIKeyYMNNJCGMLOHCSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4
ACDLabs 12.01FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)n1
CACTVS 3.385FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
FormulaC18 H16 F3 N7 O
Name6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sfk 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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PDB5sfk A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		S677 V678 T685 T688 A689 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 T228 T231 A232 I235 M256 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
View graph for
Biological Process
External links
PDB RCSB:5sfk, PDBe:5sfk, PDBj:5sfk
PDBsum5sfk
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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