Structure of PDB 2ym3 Chain A Binding Site BS01

Receptor Information
>2ym3 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWDLVQTLGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFY
GHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHG
IGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPY
VAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKE
KKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDYM3
InChIInChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1
InChIKeyRCMLOOJGYJFCJA-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2
OpenEye OEToolkits 1.9.2CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH]2
CACTVS 3.385CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](CN)C3
ACDLabs 12.01O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
CACTVS 3.385CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN)C3
FormulaC14 H19 N5 O3
NameETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
ChEMBL
DrugBank
ZINCZINC000043079548
PDB chain2ym3 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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PDB2ym3 Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
Resolution2.007 Å
Binding residue
(original residue number in PDB)		L15 G16 V23 A36 E85 Y86 C87 G90 E91 L137
Binding residue
(residue number reindexed from 1)		L8 G9 V11 A24 E62 Y63 C64 G67 E68 L114
Annotation score1
Binding affinityMOAD: ic50=1.2uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1.0uM
BindingDB: IC50=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D107 K109 E111 N112 D125 T147
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2ym3, PDBe:2ym3, PDBj:2ym3
PDBsum2ym3
PubMed22111927
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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