Structure of PDB 3mb6 Chain A Binding Site BS01

Receptor Information
>3mb6 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]
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSE
VFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVK
DPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGI
MHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPEL
LVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTE
DLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLD
KLLRYDHQSRLTAREAMEHPYFYTVVKDQ
Ligand information
Ligand ID01I
InChIInChI=1S/C16H8O6/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13/h1-6H,(H,17,18)(H,19,20)
InChIKeyIPFSIVVOJSEJOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc(o2)C(=O)O)c3c1cc4cc(oc4c3)C(=O)O
CACTVS 3.370OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)cc2c1
ACDLabs 12.01O=C(O)c1oc4c(c1)c3cc2oc(cc2cc3cc4)C(=O)O
FormulaC16 H8 O6
Namenaphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000001617353
PDB chain3mb6 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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PDB3mb6 New potent dual inhibitors of CK2 and Pim kinases: discovery and structural insights.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L45 V66 K68 F113 M163 I174 D175
Binding residue
(residue number reindexed from 1)		L43 V64 K66 F111 M161 I172 D173
Annotation score1
Binding affinityMOAD: ic50=100nM
PDBbind-CN: -logKd/Ki=7.00,IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 P184 S194
Catalytic site (residue number reindexed from 1) D154 K156 N159 D173 P182 S192
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:3mb6, PDBe:3mb6, PDBj:3mb6
PDBsum3mb6
PubMed20400536
UniProtP68400|CSK21_HUMAN Casein kinase II subunit alpha (Gene Name=CSNK2A1)

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