Structure of PDB 4qyg Chain A Binding Site BS01

Receptor Information
>4qyg Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICIN
KMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLKKGA
Ligand information
Ligand ID3DW
InChIInChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
InChIKeyAVGXCPYDUVBUKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C(=O)O
ACDLabs 12.01O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
FormulaC22 H21 N5 O2
Name3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
ChEMBLCHEMBL3359893
DrugBank
ZINCZINC000116147183
PDB chain4qyg Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qyg Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 L84 Y86 C87 L137 D148
Binding residue
(residue number reindexed from 1)		L13 A34 K36 L75 Y77 C78 L128 D139
Annotation score1
Binding affinityMOAD: ic50=0.0041uM
PDBbind-CN: -logKd/Ki=8.39,IC50=4.1nM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D139 T161
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:4qyg, PDBe:4qyg, PDBj:4qyg
PDBsum4qyg
PubMed25453805
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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