Structure of PDB 2wtc Chain A Binding Site BS01

Receptor Information
>2wtc Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIEI
LKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKL
YFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILT
SLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFS
EHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTE
EALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDVGM
InChIInChI=1S/C19H17N3O3/c1-25-17-9-13(6-7-16(17)23)14-8-15(18(20)22-10-14)11-2-4-12(5-3-11)19(21)24/h2-10,23H,1H3,(H2,20,22)(H2,21,24)
InChIKeyMGGHBVJICDPMQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc(ccc1O)c2cnc(N)c(c2)c3ccc(cc3)C(N)=O
ACDLabs 10.04O=C(N)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)c(OC)c3
OpenEye OEToolkits 1.6.1COc1cc(ccc1O)c2cc(c(nc2)N)c3ccc(cc3)C(=O)N
FormulaC19 H17 N3 O3
Name4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BENZAMIDE
ChEMBLCHEMBL600441
DrugBank
ZINCZINC000045370076
PDB chain2wtc 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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PDB2wtc Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L226 K249 L301 L303 M304 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 K35 L75 L77 M78 G81 L128 T141 D142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.51,IC50=0.31uM
BindingDB: IC50=310nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D121 K123 N126 D142 T159
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:2wtc, PDBe:2wtc, PDBj:2wtc
PDBsum2wtc
PubMed20022510
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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