Structure of PDB 2qhm Chain A Binding Site BS01

Receptor Information
>2qhm Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKML
NHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLKKGAKRPRVTS
Ligand information
Ligand ID7CS
InChIInChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
InChIKeyWQGFCATXRXQKNB-GDNZZTSVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc3nc4
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ncccc34
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccn4
FormulaC16 H19 N3 O2
Name(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
ChEMBL
DrugBankDB07243
ZINCZINC000100035308
PDB chain2qhm Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qhm Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 E85 C87 E134 N135 L137 S147
Binding residue
(residue number reindexed from 1)		L14 V18 A31 E73 C75 E122 N123 L125 S135
Annotation score1
Binding affinityMOAD: ic50=660nM
PDBbind-CN: -logKd/Ki=6.18,Kd=660nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 E122 N123 D136 T158
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:2qhm, PDBe:2qhm, PDBj:2qhm
PDBsum2qhm
PubMed17804227
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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