Structure of PDB 5sjl Chain A Binding Site BS02

Receptor Information
>5sjl 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 IDK49
InChIInChI=1S/C23H25N7O3/c1-23(2,33)12-27-21(31)16-7-8-24-11-19(16)30-22(32)20-18(28-15-9-25-13-26-10-15)6-5-17(29-20)14-3-4-14/h5-11,13-14,28,33H,3-4,12H2,1-2H3,(H,27,31)(H,30,32)
InChIKeyOPRLZCJBXDOIMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O
CACTVS 3.385CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(Nc1cnccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)C1CC1
FormulaC23 H25 N7 O3
Name6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3685495
DrugBank
ZINCZINC000169701708
PDB chain5sjl 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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PDB5sjl Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.64 Å
Binding residue
(original residue number in PDB)		F639 S677 V678 Y693 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		F182 S220 V221 Y236 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:5sjl, PDBe:5sjl, PDBj:5sjl
PDBsum5sjl
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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