Structure of PDB 5edi Chain A Binding Site BS02

Receptor Information
>5edi 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]
GLMQFTLPVRLCREIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand ID5M9
InChIInChI=1S/C17H22ClN7/c1-11-10-13(18)12(2)25-16(11)19-14(21-25)6-7-15-20-17(22-23(15)3)24-8-4-5-9-24/h10H,4-9H2,1-3H3
InChIKeyNCSCZUVPQAFJGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(Cl)cc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.4Cc1cc(c(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)Cl
FormulaC17 H22 Cl N7
Name6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
ChEMBLCHEMBL3964469
DrugBank
ZINCZINC000142930466
PDB chain5edi Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5edi A Real-World Perspective on Molecular Design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L675 V678 I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L218 V221 I235 Y236 F239 P255 M256 E264 V265 G268 Q269 F272
Annotation score1
Binding affinityMOAD: ic50=0.3nM
PDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM
BindingDB: IC50=0.28nM
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:5edi, PDBe:5edi, PDBj:5edi
PDBsum5edi
PubMed26878596
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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