Structure of PDB 9fet Chain A Binding Site BS01

Receptor Information
>9fet Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPEGKVLDDMEGNQWVLGKKIGSGGFGLIYLAFPTNKPEKDARHVVKVEY
GPLFSELKFYQRVAKKDCIKKWIERKQLDYLGIPLFYGSGLTEFKGRSYR
FMVMERLGIDLQKISGQNGTFKKSTVLQLGIRMLDVLEYIHENEYVHGDI
KAANLLLGYKNPDQVYLADYGLSYRYCPNGNHKQYQENPRKGHNGTIEFT
SLDAHKGVALSRRSDVEILGYCMLRWLCGKLPWEQNLKDPVAVQTAKTNL
LDELPQSVLKWAPSGSSCCEIAQFLVCAHSLAYDEKPNYQALKKILNPHG
IPLGPLDFSTKGQ
Ligand information
Ligand IDREB
InChIInChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKeyYRRRHSNOXWKVDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4
OpenEye OEToolkits 1.7.0c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4
CACTVS 3.370N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
FormulaC18 H17 N7
Name[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
ChEMBLCHEMBL1235645
DrugBank
ZINCZINC000058651050
PDB chain9fet 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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PDB9fet Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to JA-47
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I43 V59 K61 M121 E122 R123 L124 L173
Binding residue
(residue number reindexed from 1)		I29 V45 K47 M104 E105 R106 L107 L156
Annotation score1
External links
PDB RCSB:9fet, PDBe:9fet, PDBj:9fet
PDBsum9fet
PubMed
UniProtQ86Y07|VRK2_HUMAN Serine/threonine-protein kinase VRK2 (Gene Name=VRK2)

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