Structure of PDB 8q1z Chain A Binding Site BS01

Receptor Information
>8q1z Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPEGKVLDDMEGNQWVLGKKIGLIYLAFPTNKPEKDARHVVKVEYQENGP
LFSELKFYQRVAKKDCIKKWIERKQLDYLGIPLFYGSGLTEFKGRSYRFM
VMERLGIDLQKISGQNGTFKKSTVLQLGIRMLDVLEYIHENEYVHGDIKA
ANLLLGYKNPDQVYLADYGLSYRYCPNGNHKQYQENPRKGHNGTIEFTSL
DAHKGVALSRRSDVEILGYCMLRWLCGKLPWEQNLKDPVAVQTAKTNLLD
ELPQSVLKWAPSGSSCCEIAQFLVCAHSLAYDEKPNYQALKKILNPHGIP
LGPLDFSTKGQ
Ligand information
Ligand IDIKD
InChIInChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyHXSSLURGSSMMAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)Nc3ccc(cc3)CC#N
FormulaC19 H21 N7
Name2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
ChEMBL
DrugBank
ZINC
PDB chain8q1z Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q1z Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-296
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I43 V59 E122 L124 D127 A170 L173
Binding residue
(residue number reindexed from 1)		I24 V40 E103 L105 D108 A151 L154
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8q1z, PDBe:8q1z, PDBj:8q1z
PDBsum8q1z
PubMed
UniProtQ86Y07|VRK2_HUMAN Serine/threonine-protein kinase VRK2 (Gene Name=VRK2)

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