Structure of PDB 6bu6 Chain A Binding Site BS01

Receptor Information
>6bu6 Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEQFAVGEIITDMAAAAWKVGLPIGQGGFGCIYLADMNSSESVGSDAPCV
VKVEPSDNGPLFTELKFYQRAAKPEQIQKWIRTRKLKYLGVPKYWGSGLH
DKNGKSYRFMIMDRFGSDLQKIYEANAKRFSRKTVLQLSLRILDILEYIH
EHEYVHGDIKASNLLLNYKNPDQVYLVDYGLAYRYCPEGVHKAYAADPKR
CHDGTIEFTSIDAHNGVAPSRRGDLEILGYCMIQWLTGHLPWEDNLKDPK
YVRDSKIRYRENIASLMDKCFPAANAPGEIAKYMETVKLLDYTEKPLYEN
LRDILLQGLKAIGSKDDGKLDL
Ligand information
Ligand IDE8V
InChIInChI=1S/C17H10F4N2O2/c18-11-2-7(3-12(19)15(11)24)9-1-10(17(22)23-6-9)8-4-13(20)16(25)14(21)5-8/h1-6,24-25H,(H2,22,23)
InChIKeyFFWVPGLOKRROCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(c(c1F)O)F)c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F
ACDLabs 12.01c1(cnc(N)c(c1)c2cc(c(c(c2)F)O)F)c3cc(c(c(c3)F)O)F
CACTVS 3.385Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3cc(F)c(O)c(F)c3
FormulaC17 H10 F4 N2 O2
Name4,4'-(2-aminopyridine-3,5-diyl)bis(2,6-difluorophenol)
ChEMBLCHEMBL4436323
DrugBank
ZINC
PDB chain6bu6 Chain A Residue 401 [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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PDB6bu6 Crystal Structure of the Human vaccinia-related kinase bound to a bis-difluorophenol-aminopyridine inhibitor
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I43 G44 F48 I51 K71 D132 R133 F134 L184 V196
Binding residue
(residue number reindexed from 1)		I24 G25 F29 I32 K52 D113 R114 F115 L165 V177
Annotation score1
Binding affinityBindingDB: IC50=260nM
Enzymatic activity
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0019901 protein kinase binding
GO:0031492 nucleosomal DNA binding
GO:0035175 histone H3S10 kinase activity
GO:0042393 histone binding
GO:0044024 histone H2AS1 kinase activity
GO:0072354 histone H3T3 kinase activity
GO:0106310 protein serine kinase activity
GO:0141003 histone H2AX kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006974 DNA damage response
GO:0007077 mitotic nuclear membrane disassembly
GO:0007165 signal transduction
GO:0016310 phosphorylation
GO:0030576 Cajal body organization
GO:0031175 neuron projection development
GO:0046777 protein autophosphorylation
GO:0051301 cell division
GO:0090166 Golgi disassembly
GO:0120187 positive regulation of protein localization to chromatin
GO:2001222 regulation of neuron migration
Cellular Component
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005795 Golgi stack
GO:0005829 cytosol
GO:0015030 Cajal body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bu6, PDBe:6bu6, PDBj:6bu6
PDBsum6bu6
PubMed
UniProtQ99986|VRK1_HUMAN Serine/threonine-protein kinase VRK1 (Gene Name=VRK1)

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