Structure of PDB 4bdi Chain A Binding Site BS01

Receptor Information
>4bdi Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVYPKALRDEYIMSKTLGGEVKLAFERKTCKKVAIKIISKALNVETEIE
ILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCK
LYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKIL
GETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYP
PFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARF
TTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLAQP
Ligand information
Ligand IDHAU
InChIInChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19)
InChIKeyLDNVJBRMIHEEJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C
OpenEye OEToolkits 1.9.2Cc1ccc(nc1)NC(=O)C2CCN(CC2)C(=O)C
CACTVS 3.385CC(=O)N1CCC(CC1)C(=O)Nc2ccc(C)cn2
FormulaC14 H19 N3 O2
Name1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000006715533
PDB chain4bdi Chain A Residue 1516 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bdi Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L226 A247 M304 E305 G307 L354
Binding residue
(residue number reindexed from 1)		L18 A35 M79 E80 G82 L129
Annotation score1
Binding affinityMOAD: ic50=227.7uM
PDBbind-CN: -logKd/Ki=3.64,IC50=227.7uM
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
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Biological Process
External links
PDB RCSB:4bdi, PDBe:4bdi, PDBj:4bdi
PDBsum4bdi
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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