Structure of PDB 6ncg Chain B Binding Site BS01

Receptor Information
>6ncg Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEGKVLDDMEGNQWVLGKKIGSFGLIYLAFPTNKKDARHVVKVENGPLFS
ELKFYQRVAKKDCIKKWIERKQLDYLGIPLFYGSGLTEFRSYRFMVMERL
GIDLQKISGQNGTFKKSTVLQLGIRMLDVLEYIHENEYVHGDIKAANLLL
GYKNPDQVYLADYGLSYRYCPNGTIEFTSLDAHKGVALSRRSDVEILGYC
MLRWLCGKLPWEQNLKDPVAVQTAKTNLLDELPQSVLKWAPSGSSCCEIA
QFLVCAHSLAYDEKPNYQALKKILNPHGIPLGPLDFS
Ligand information
Ligand IDKJD
InChIInChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)
InChIKeyMTBXQYCZMOAADV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N
CACTVS 3.385Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O
ACDLabs 12.01c1(cnc(N)c(c1)c2cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O
FormulaC17 H13 F2 N3 O3 S
Name4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
ChEMBLCHEMBL4467571
DrugBank
ZINC
PDB chain6ncg Chain B Residue 600 [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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PDB6ncg Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor
Resolution2.45 Å
Binding residue
(original residue number in PDB)		I35 V59 K61 M121 L124 A185
Binding residue
(residue number reindexed from 1)		I20 V40 K42 M97 L100 A161
Annotation score1
Binding affinityBindingDB: Kd=401nM
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
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Biological Process
External links
PDB RCSB:6ncg, PDBe:6ncg, PDBj:6ncg
PDBsum6ncg
PubMed
UniProtQ86Y07|VRK2_HUMAN Serine/threonine-protein kinase VRK2 (Gene Name=VRK2)

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