Structure of PDB 5cs6 Chain A Binding Site BS02

Receptor Information
>5cs6 Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYS
EVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIV
KDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMG
IMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPE
LLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGT
EDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFL
DKLLRYDHQSRLTAREAMEHPYFYTVV
Ligand information
Ligand IDK82
InChIInChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6H,2,5,7,12H2,1H3
InChIKeyBVPLWEHIQIGKSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1Cl)CN
CACTVS 3.385CCCOc1ccc(CN)cc1Cl
ACDLabs 12.01Clc1cc(CN)ccc1OCCC
FormulaC10 H14 Cl N O
Name1-(3-chloro-4-propoxyphenyl)methanamine
ChEMBLCHEMBL4117893
DrugBank
ZINC
PDB chain5cs6 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cs6 Specific inhibition of CK2 alpha from an anchor outside the active site.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		F121 P159 V162 I164 M225
Binding residue
(residue number reindexed from 1)		F120 P158 V161 I163 M224
Annotation score1
Binding affinityMOAD: Kd=630uM
PDBbind-CN: -logKd/Ki=3.20,Kd=630uM
BindingDB: IC50=3000000nM
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:5cs6, PDBe:5cs6, PDBj:5cs6
PDBsum5cs6
PubMed28451126
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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