Structure of PDB 4rll Chain A Binding Site BS01

Receptor Information
>4rll Chain A (length=329) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKD
Ligand information
Ligand IDE91
InChIInChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
InChIKeyUDYNXPSETJWNEU-LPYMAVHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=N/N=C/c4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C=NN=C2c3ccccc3c4ccccc24
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3ccccc3C2=NN=Cc4ccc(cc4)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)\C=N\N=C4/c2ccccc2c3c4cccc3
CACTVS 3.385OC(=O)c1ccc(cc1)\C=N\N=C2c3ccccc3c4ccccc24
FormulaC21 H14 N2 O2
Name4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
ChEMBLCHEMBL1998381
DrugBank
ZINCZINC000001710178
PDB chain4rll Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rll Protein kinase CK2 inhibition is associated with the destabilization of HIF-1 alpha in human cancer cells.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L45 V66 K68 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L44 V65 K67 F112 M162 I173 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.02,IC50=9.5uM
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:4rll, PDBe:4rll, PDBj:4rll
PDBsum4rll
PubMed25449433
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

[Back to BioLiP]