Structure of PDB 5uu1 Chain A Binding Site BS01

Receptor Information
>5uu1 Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFPEGKVLDDMEGNQWVLGKKIGSGGFGLIYLAFPTNKPEKDARHVVKVE
YQENGPLFSELKFYQRVAKKDCIKKWIERKQLDYLGIPLFYGSGLTEFKG
RSYRFMVMERLGIDLQKISGQNGTFKKSTVLQLGIRMLDVLEYIHENEYV
HGDIKAANLLLGYKNPDQVYLADYGLSYRYCPNGNHKQYQENPRKGHNGT
IEFTSLDAHKGVALSRRSDVEILGYCMLRWLCGKLPWEQNLKDPVAVQTA
KTNLLDELPQSVLKWAPSGSSCCEIAQFLVCAHSLAYDEKPNYQALKKIL
NPHGIPLGPLDFSTK
Ligand information
Ligand ID7DZ
InChIInChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m0/s1
InChIKeyDTEKTGDVSARYDS-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
CACTVS 3.385CC(C)CCN1[C@@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
ACDLabs 12.01CN3c1c(nc(nc1)Nc2cc(c(c(c2)F)O)F)N(CCC(C)C)C(C3=O)C
OpenEye OEToolkits 2.0.6C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
FormulaC19 H23 F2 N5 O2
Name(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one;
BI-D1870
ChEMBL
DrugBank
ZINCZINC000033359422
PDB chain5uu1 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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PDB5uu1 Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I35 G38 I43 V59 K61 P101 M121 E122 L124 L173 A185
Binding residue
(residue number reindexed from 1)		I22 G25 I30 V46 K48 P88 M108 E109 L111 L160 A172
Annotation score1
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5uu1, PDBe:5uu1, PDBj:5uu1
PDBsum5uu1
PubMed28790404
UniProtQ86Y07|VRK2_HUMAN Serine/threonine-protein kinase VRK2 (Gene Name=VRK2)

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