Structure of PDB 4ft0 Chain A Binding Site BS01

Receptor Information
>4ft0 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDENIKKEICINK
MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLKKPRVTS
Ligand information
Ligand IDHK9
InChIInChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
InChIKeyOEIBPYXEHRSJOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC3=O
ACDLabs 12.01O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
CACTVS 3.370COc1cc(ccc1C(O)=O)c2ccc3C(=O)Nc4ccccc4Nc3c2
FormulaC21 H16 N2 O4
Name2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
ChEMBLCHEMBL552355
DrugBank
ZINCZINC000038794061
PDB chain4ft0 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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PDB4ft0 Crystal Structure of the CHK1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V23 K38 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		V21 K36 Y76 C77 G80 L127 D138
Annotation score1
Binding affinityBindingDB: IC50=77nM,Ki=79nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D138 T160
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:4ft0, PDBe:4ft0, PDBj:4ft0
PDBsum4ft0
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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