Structure of PDB 4twc Chain A Binding Site BS01

Receptor Information
>4twc Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVGNRYRLGNKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHI
ESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFS
LKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFG
LAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGY
VLMYFNLGSLPWQGLKATKRQKYERISEKKMSTPIEVLCKGYPSEFATYL
NFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKF
Ligand information
Ligand ID37J
InChIInChI=1S/C20H11F6N5O3S/c21-19(22,23)9-5-6-11-12(7-9)28-17(27-11)30-16(33)13-8-35-18(29-13)31-15(32)10-3-1-2-4-14(10)34-20(24,25)26/h1-8H,(H,29,31,32)(H2,27,28,30,33)
InChIKeyGUWQZSKMUJFZMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F
ACDLabs 12.01O=C(Nc3nc(C(=O)Nc2nc1ccc(cc1n2)C(F)(F)F)cs3)c4ccccc4OC(F)(F)F
FormulaC20 H11 F6 N5 O3 S
Name2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL3337854
DrugBank
ZINCZINC000205696518
PDB chain4twc Chain A Residue 1007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4twc 2-Benzamido-N-(1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide derivatives as potent inhibitors of CK1d/e.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A36 Y56 L85 G86 P87 D91 L92 L135 L293
Binding residue
(residue number reindexed from 1)		A35 Y55 L84 G85 P86 D90 L91 L134 L291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=0.040uM
BindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D127 K129
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4twc, PDBe:4twc, PDBj:4twc
PDBsum4twc
PubMed22331384
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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