Structure of PDB 3f9n Chain A Binding Site BS01

Receptor Information
>3f9n Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENV
VKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAG
VVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKM
CGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQE
YSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNK
PLK
Ligand information
Ligand ID38M
InChIInChI=1S/C29H35ClN4O2S/c1-2-3-13-25(27(36)33-17-8-15-29(20-33)14-7-16-31-19-29)37-28-32-24-12-5-4-11-23(24)26(35)34(28)22-10-6-9-21(30)18-22/h4-6,9-12,18,25,31H,2-3,7-8,13-17,19-20H2,1H3/t25-,29-/m0/s1
InChIKeyGMBUMIBZLYNLLU-SVEHJYQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
ACDLabs 10.04Clc1cccc(c1)N4C(=O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)CCCC
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
CACTVS 3.341CCCC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C]5(CCCNC5)C4
CACTVS 3.341CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4
FormulaC29 H35 Cl N4 O2 S
Name3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000038398331
PDB chain3f9n Chain A Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f9n Development of thioquinazolinones, allosteric Chk1 kinase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F93 D99 E205 L206 P207
Binding residue
(residue number reindexed from 1)		F76 D82 E188 L189 P190
Annotation score1
Binding affinityMOAD: ic50=1.3uM
PDBbind-CN: -logKd/Ki=5.89,IC50=1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D113 K115 E117 N118 D131 T153
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:3f9n, PDBe:3f9n, PDBj:3f9n
PDBsum3f9n
PubMed19155174
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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