Structure of PDB 5sea Chain C Binding Site BS02

Receptor Information
>5sea 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 IDIF5
InChIInChI=1S/C22H19N7O/c30-22(28-20-10-11-25-29(20)17-4-2-1-3-5-17)21-19(26-16-12-23-14-24-13-16)9-8-18(27-21)15-6-7-15/h1-5,8-15,26H,6-7H2,(H,28,30)
InChIKeyNDIGSJHLVCILCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccnn1c1ccccc1)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
FormulaC22 H19 N7 O
Name6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sea 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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PDB5sea A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L635 S677 V678 A689 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L178 S220 V221 A232 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sea, PDBe:5sea, PDBj:5sea
PDBsum5sea
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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