Structure of PDB 6f26 Chain B Binding Site BS01

Receptor Information
>6f26 Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGDIYLGTDIAAGEEVAIKLECVQLHIESKIYKMMQGG
VGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQM
ISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTH
QHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLP
WQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDD
KPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand IDC9Z
InChIInChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m0/s1
InChIKeyVRODZCFGQSWGFE-FBXLTAPESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([C@@H](CN6C5)O)O)c7ccc(cc7)OC
CACTVS 3.385COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC
FormulaC35 H34 F N5 O5
Name(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6f26 Chain B Residue 307 [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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PDB6f26 Design, Synthesis and Biological Evaluation of Isoxazole-Based CK1 Inhibitors Modified with Chiral Pyrrolidine Scaffolds.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 K38 M80 M82 L85 D91 L135 I148
Binding residue
(residue number reindexed from 1)		I13 I16 A29 K31 M68 M70 L73 D79 L123 I136
Annotation score1
Binding affinityMOAD: ic50=0.024uM
Enzymatic activity
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:6f26, PDBe:6f26, PDBj:6f26
PDBsum6f26
PubMed30832206
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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