Structure of PDB 5sdy Chain A Binding Site BS02

Receptor Information
>5sdy Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKL
CRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLI
ACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGH
NIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNN
QSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGI
QPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDN
LSQWEKVIRGEETAT
Ligand information
Ligand IDIB4
InChIInChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)
InChIKeyQMSQGAWLNUHRFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385COCCn1ncc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)N(C)C
FormulaC22 H26 N8 O3
Name6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sdy 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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PDB5sdy A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L635 L675 S677 T685 T688 A689 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L177 L217 S219 T227 T230 A231 M255 Q268 F271
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:5sdy, PDBe:5sdy, PDBj:5sdy
PDBsum5sdy
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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