Structure of PDB 4tw9 Chain B Binding Site BS01

Receptor Information
>4tw9 Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELRVGNRYRLGNKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLH
IESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKF
SLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDF
GLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLG
YVLMYFNLGSLPWQGLKKYERISEKKMSTPIEVLCKGYPSEFATYLNFCR
SLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLKF
Ligand information
Ligand ID386
InChIInChI=1S/C20H10F5N5O5S/c21-19(22,23)33-12-4-2-1-3-8(12)15(31)30-18-28-11(7-36-18)16(32)29-17-26-9-5-13-14(6-10(9)27-17)35-20(24,25)34-13/h1-7H,(H,28,30,31)(H2,26,27,29,32)
InChIKeyDVVVOLSRHWJCHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3)cs4)c5ccccc5OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F)F
FormulaC20 H10 F5 N5 O5 S
NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL3337845
DrugBank
ZINCZINC000098208406
PDB chain4tw9 Chain B Residue 1007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tw9 Difluoro-dioxolo-benzoimidazol-benzamides As Potent Inhibitors of CK1 delta and epsilon with Nanomolar Inhibitory Activity on Cancer Cell Proliferation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I23 A36 Y56 M82 L85 G86 P87 D91 L135 L293
Binding residue
(residue number reindexed from 1)		I23 A36 Y56 M82 L85 G86 P87 D91 L135 L287
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D128 K130
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4tw9, PDBe:4tw9, PDBj:4tw9
PDBsum4tw9
PubMed25191940
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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