Structure of PDB 5sfd Chain B Binding Site BS02

Receptor Information
>5sfd Chain B (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEE
Ligand information
Ligand IDIKB
InChIInChI=1S/C17H24N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11H,4-10H2,1-3H3
InChIKeyBBNSWWZHFDVDKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC1
FormulaC17 H24 N8
Name(4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
ChEMBLCHEMBL3915989
DrugBank
ZINC
PDB chain5sfd Chain B 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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PDB5sfd A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 Y237 F240 M257 E265 G269 Q270 F273
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
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Biological Process
External links
PDB RCSB:5sfd, PDBe:5sfd, PDBj:5sfd
PDBsum5sfd
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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