Structure of PDB 5n1v Chain A Binding Site BS01

Receptor Information
>5n1v Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
Ligand information
Ligand ID8GQ
InChIInChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
InChIKeySABLEOBBNNRHAD-WNJMFGOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O)Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3
OpenEye OEToolkits 2.0.6c1c2cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO
CACTVS 3.385OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3
OpenEye OEToolkits 2.0.6c1c2cc(c3c1CCC(=O)N3)OCC=CCOC4CC(N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO
FormulaC25 H25 N7 O4
Namepyrazolo-pyrimidine macrocycle
ChEMBLCHEMBL4094351
DrugBank
ZINC
PDB chain5n1v Chain A Residue 413 [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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PDB5n1v Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		V53 V66 F113 V116 N117 N118 M163 D175
Binding residue
(residue number reindexed from 1)		V52 V65 F112 V115 N116 N117 M162 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.19,IC50=0.64uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 P183 S193
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5n1v, PDBe:5n1v, PDBj:5n1v
PDBsum5n1v
PubMed28485934
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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