Structure of PDB 2ym6 Chain A Binding Site BS01

Receptor Information
>2ym6 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMIKKEICINKMLNHE
NVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAG
VVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKM
CGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQE
YSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNK
PLK
Ligand information
Ligand IDYM6
InChIInChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
InChIKeyZOMFTMSIQWYIQV-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN
CACTVS 3.385NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
OpenEye OEToolkits 2.0.7c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN
FormulaC14 H16 N6 O
Name1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
ChEMBL
DrugBank
ZINCZINC000059127606
PDB chain2ym6 Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ym6 Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L15 V23 L84 E85 C87 E91 L137
Binding residue
(residue number reindexed from 1)		L9 V17 L67 E68 C70 E74 L120
Annotation score1
Binding affinityMOAD: ic50=0.88uM
PDBbind-CN: -logKd/Ki=6.06,IC50=0.88uM
BindingDB: IC50=880nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D113 K115 E117 N118 D131 T153
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ym6, PDBe:2ym6, PDBj:2ym6
PDBsum2ym6
PubMed22111927
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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