Structure of PDB 4kwp Chain A Binding Site BS01

Receptor Information
>4kwp 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 IDEXX
InChIInChI=1S/C12H10Br4N2O3/c13-7-8(14)10(16)12-11(9(7)15)17-3-18(12)6-1-4(20)5(2-19)21-6/h3-6,19-20H,1-2H2/t4-,5+,6+/m0/s1
InChIKeyVQNVMWNZONLRRO-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)CO)O)c(c(c(c2Br)Br)Br)Br
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)c(c(c(c2Br)Br)Br)Br
ACDLabs 12.01Brc3c1c(ncn1C2OC(C(O)C2)CO)c(Br)c(Br)c3Br
CACTVS 3.370OC[CH]1O[CH](C[CH]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23
CACTVS 3.370OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23
FormulaC12 H10 Br4 N2 O3
Name4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole;
Tetrabromo-Deoxyribofuranosyl-Benzimidazole
ChEMBL
DrugBank
ZINCZINC000098208849
PDB chain4kwp Chain A Residue 408 [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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PDB4kwp Cell-permeable dual inhibitors of protein kinases CK2 and PIM-1: structural features and pharmacological potential.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		V66 K68 F113 V116 N118 M163 I174
Binding residue
(residue number reindexed from 1)		V65 K67 F112 V115 N117 M162 I173
Annotation score1
Binding affinityMOAD: Ki=0.04uM
PDBbind-CN: -logKd/Ki=7.49,IC50=0.032uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4kwp, PDBe:4kwp, PDBj:4kwp
PDBsum4kwp
PubMed24442476
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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