Structure of PDB 2ym8 Chain A Binding Site BS01

Receptor Information
>2ym8 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWDLVQTLGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNHENVVKFYG
HRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGI
GITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYV
APELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEK
KTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDYM8
InChIInChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
InChIKeySRBJWIBAMIKCMV-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
OpenEye OEToolkits 1.9.2C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
ACDLabs 12.01Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N
OpenEye OEToolkits 1.9.2CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N
CACTVS 3.385C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
FormulaC19 H19 Cl N6 O
Name(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
ChEMBLCHEMBL1928705
DrugBank
ZINCZINC000068207132
PDB chain2ym8 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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PDB2ym8 Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		A36 L84 E85 Y86 C87 E134 L137 S147 D148
Binding residue
(residue number reindexed from 1)		A24 L60 E61 Y62 C63 E110 L113 S123 D124
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D106 K108 E110 N111 D124 T146
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
View graph for
Biological Process
External links
PDB RCSB:2ym8, PDBe:2ym8, PDBj:2ym8
PDBsum2ym8
PubMed22111927
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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