Structure of PDB 3mb7 Chain A Binding Site BS01

Receptor Information
>3mb7 Chain A (length=330) 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
DKLLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand ID14I
InChIInChI=1S/C16H8O6/c17-15(18)12-5-8-10(21-12)3-1-7-2-4-11-9(14(7)8)6-13(22-11)16(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyKPCHRAXFURQEBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O)O
ACDLabs 12.01O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=O)O)c4
CACTVS 3.370OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O
FormulaC16 H8 O6
Namenaphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000044460278
PDB chain3mb7 Chain A Residue 332 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mb7 New potent dual inhibitors of CK2 and Pim kinases: discovery and structural insights.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L45 V53 V66 K68 V116 N118 M163 I174
Binding residue
(residue number reindexed from 1)		L44 V52 V65 K67 V115 N117 M162 I173
Annotation score1
Binding affinityMOAD: ic50=200nM
PDBbind-CN: -logKd/Ki=6.70,IC50=200nM
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
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Biological Process
External links
PDB RCSB:3mb7, PDBe:3mb7, PDBj:3mb7
PDBsum3mb7
PubMed20400536
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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