Structure of PDB 3u9c Chain A Binding Site BS01

Receptor Information
>3u9c 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 ID04G
InChIInChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
InChIKeyHSSLDCABUXLXKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1
ACDLabs 12.01O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3
OpenEye OEToolkits 1.7.2c1cc2c(cc1O)OC3=CC(=O)C=CC3=N2
FormulaC12 H7 N O3
Name7-hydroxy-3H-phenoxazin-3-one;
RESORUFIN
ChEMBLCHEMBL1185321
DrugBank
ZINCZINC000004428361
PDB chain3u9c Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u9c Low-density crystal packing of human protein kinase CK2 catalytic subunit in complex with resorufin or other ligands: a tool to study the unique hinge-region plasticity of the enzyme without packing bias.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		V66 K68 F113 V116 I174 D175
Binding residue
(residue number reindexed from 1)		V65 K67 F112 V115 I173 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.89,Ki=1.3uM
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:3u9c, PDBe:3u9c, PDBj:3u9c
PDBsum3u9c
PubMed22868753
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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