Structure of PDB 2xbj Chain A Binding Site BS01

Receptor Information
>2xbj 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]
VYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKALNVETEI
EILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATC
KLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKI
LTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPP
FSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFT
TEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDXBJ
InChIInChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1
InChIKeyHZASIAXCPXTISQ-NVXWUHKLSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
OpenEye OEToolkits 1.6.1CC(C)(C1CNCC1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
ACDLabs 10.04Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4
OpenEye OEToolkits 1.6.1CC(C)([C@@H]1CNC[C@H]1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
CACTVS 3.352COc1cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
FormulaC23 H27 F N4 O4
Name4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
ChEMBLCHEMBL1236782
DrugBank
ZINCZINC000058638704
PDB chain2xbj Chain A Residue 1513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xbj Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L226 A247 I286 L301 M304 G307 E308 E351 L354
Binding residue
(residue number reindexed from 1)		L16 A36 I62 L77 M80 G83 E84 E127 L130
Annotation score1
Binding affinityMOAD: ic50=0.003uM
PDBbind-CN: -logKd/Ki=8.52,IC50=0.003uM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D123 K125 N128 D144 T161
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:2xbj, PDBe:2xbj, PDBj:2xbj
PDBsum2xbj
PubMed21186793
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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