Structure of PDB 2xm9 Chain A Binding Site BS01

Receptor Information
>2xm9 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGSGEVKLAFERKTCKKVAIKIISKPALNVETEIE
ILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCK
LYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKIL
GETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYP
PFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARF
TTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDLWH
InChIInChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1
InChIKeyDZNFGQDAMCNMLC-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)NC5CCNC5
CACTVS 3.352Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4ccccc4n2)c5[nH]ncc5
CACTVS 3.352Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5
ACDLabs 10.04n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N[C@H]5CCNC5
FormulaC21 H20 N6 O
Name4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
ChEMBLCHEMBL1234108
DrugBank
ZINCZINC000058639130
PDB chain2xm9 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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PDB2xm9 Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L226 A247 K249 E273 I286 L301 M304 E308 E351 N352 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 A34 K36 E48 I61 L76 M79 E83 E126 N127 L129 T142 D143
Annotation score1
Binding affinityMOAD: ic50=0.009uM
PDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D122 K124 N127 D143 T162
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
View graph for
Biological Process
External links
PDB RCSB:2xm9, PDBe:2xm9, PDBj:2xm9
PDBsum2xm9
PubMed21186793
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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