Structure of PDB 3h30 Chain A Binding Site BS01

Receptor Information
>3h30 Chain A (length=333) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQARM
Ligand information
Ligand IDRFZ
InChIInChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
InChIKeyXHSQDZXAVJRBMX-DDHJBXDOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23
OpenEye OEToolkits 1.5.0c1c2c(cc(c1Cl)Cl)n(cn2)C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0c1c2c(cc(c1Cl)Cl)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(Cl)c(Cl)cc23
ACDLabs 10.04Clc2cc1ncn(c1cc2Cl)C3OC(C(O)C3O)CO
FormulaC12 H12 Cl2 N2 O4
Name5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
ChEMBLCHEMBL375530
DrugBankDB08473
ZINCZINC000003873418
PDB chain3h30 Chain A Residue 336 [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]
PDB3h30 The CK2alpha/CK2beta Interface of Human Protein Kinase CK2 Harbors a Binding Pocket for Small Molecules
Resolution1.56 Å
Binding residue
(original residue number in PDB)		V53 N118 M163 I174
Binding residue
(residue number reindexed from 1)		V52 N117 M162 I173
Annotation score1
Binding affinityMOAD: Ki=29.2uM
PDBbind-CN: -logKd/Ki=4.53,Ki=29.2uM
BindingDB: Ki=4500nM,IC50=13000nM
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:3h30, PDBe:3h30, PDBj:3h30
PDBsum3h30
PubMed18291315
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

[Back to BioLiP]