Structure of PDB 5sei Chain A Binding Site BS01

Receptor Information
>5sei 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 IDIFE
InChIInChI=1S/C15H16ClN7/c1-21-13(18-15(20-21)22-8-2-3-9-22)7-5-12-17-14-6-4-11(16)10-23(14)19-12/h4-7,10H,2-3,8-9H2,1H3
InChIKeyPUNKGEQWLHDUQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)Cl
CACTVS 3.385Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CCCC4
CACTVS 3.385Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCCC4
ACDLabs 12.01Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CCCC1
FormulaC15 H16 Cl N7
Name(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine
ChEMBL
DrugBank
ZINC
PDB chain5sei Chain A Residue 801 [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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PDB5sei A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		Y693 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		Y236 M256 E264 V265 G268 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:5sei, PDBe:5sei, PDBj:5sei
PDBsum5sei
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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