Structure of PDB 5sf4 Chain B Binding Site BS02

Receptor Information
>5sf4 Chain B (length=315) 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
DNLSQWEKVIRGEET
Ligand information
Ligand IDIJD
InChIInChI=1S/C25H27N9O/c1-33(2)11-12-34-23(13-22(32-34)20-5-3-4-10-28-20)31-25(35)24-21(29-18-14-26-16-27-15-18)9-8-19(30-24)17-6-7-17/h3-5,8-10,13-17,29H,6-7,11-12H2,1-2H3,(H,31,35)
InChIKeyYQBHCXNSRTWRPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7CN(C)CCn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
ACDLabs 12.01CN(C)CCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
FormulaC25 H27 N9 O
Name6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBLCHEMBL3639410
DrugBank
ZINCZINC000096167385
PDB chain5sf4 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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PDB5sf4 A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		S677 T685 T688 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S221 T229 T232 Y237 M257 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sf4, PDBe:5sf4, PDBj:5sf4
PDBsum5sf4
PubMed36153472
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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