Structure of PDB 4ftt Chain A Binding Site BS01

Receptor Information
>4ftt 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]
VPFVEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNH
ENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKKGAKRPRVTS
Ligand information
Ligand ID6HK
InChIInChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
InChIKeyVHPMIVHLGSAOKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cncc1c2ccc3c(c2)Nc4ccc(cc4NC3=O)CC(=O)OC
ACDLabs 12.01O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
CACTVS 3.370COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)c4cncn4C
FormulaC20 H18 N4 O3
Namemethyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
ChEMBLCHEMBL550073
DrugBank
ZINCZINC000043016401
PDB chain4ftt 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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PDB4ftt Crystal Structure of the CHK1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V23 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		V18 Y72 C73 G76 L123
Annotation score1
Binding affinityBindingDB: Ki=79nM,IC50=76nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D116 K118 E120 N121 D134 T156
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:4ftt, PDBe:4ftt, PDBj:4ftt
PDBsum4ftt
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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