Structure of PDB 4bdk Chain A Binding Site BS01

Receptor Information
>4bdk Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGGEVKLAFERKTCKKVAIKIISKALNVETEIEIL
KKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLY
FYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGE
TSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPF
SEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTT
EEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA
Ligand information
Ligand IDRQQ
InChIInChI=1S/C17H15N3O2/c1-22-14-5-2-12(3-6-14)11-20-17(21)13-4-7-15-16(10-13)19-9-8-18-15/h2-10H,11H2,1H3,(H,20,21)
InChIKeyCQHKQYSHFWCLKE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNC(=O)c2ccc3c(c2)nccn3
ACDLabs 12.01O=C(c1cc2nccnc2cc1)NCc3ccc(OC)cc3
FormulaC17 H15 N3 O2
NameN-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
ChEMBLCHEMBL1456597
DrugBank
ZINCZINC000000414746
PDB chain4bdk Chain A Residue 1514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bdk Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L226 M304 E305 G307 L354
Binding residue
(residue number reindexed from 1)		L16 M77 E78 G80 L127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.44,IC50=3.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D120 K122 N125 D141 T160
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:4bdk, PDBe:4bdk, PDBj:4bdk
PDBsum4bdk
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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