Structure of PDB 6f1w Chain A Binding Site BS01

Receptor Information
>6f1w Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVGNRYRLGRKIGSGGDIYLGTDIAAGEEVAIKLECVKPQLHIESKIYK
MMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLL
LADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYR
DARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFN
LGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRS
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNM
Ligand information
Ligand IDCG5
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-/m1/s1
InChIKeyVRODZCFGQSWGFE-ZLWRCJDJSA-N
SMILES
SoftwareSMILES
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(c5n4C[C@@H]6[C@H]([C@H](CN6C5)O)O)c7ccc(cc7)OC
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(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC
FormulaC35 H34 F N5 O5
Name(9~{R},10~{R},11~{S})-~{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 chain6f1w Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f1w Design, Synthesis and Biological Evaluation of Isoxazole-Based CK1 Inhibitors Modified with Chiral Pyrrolidine Scaffolds.
Resolution1.864 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 K38 M80 M82 L85 L135
Binding residue
(residue number reindexed from 1)		I13 I19 A32 K34 M73 M75 L78 L128
Annotation score1
Binding affinityMOAD: ic50=0.011uM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
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:6f1w, PDBe:6f1w, PDBj:6f1w
PDBsum6f1w
PubMed30832206
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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