Structure of PDB 3jvr Chain A Binding Site BS01

Receptor Information
>3jvr Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDMENIKKEICINKML
NHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKKG
Ligand information
Ligand IDAGX
InChIInChI=1S/C16H13Cl2N3O2/c1-9(15-20-13-4-2-3-5-14(13)21-15)23-16(22)19-10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyMVMZWHAHBIJEDT-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl
OpenEye OEToolkits 1.7.0C[C@@H](c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl
ACDLabs 11.02Clc1ccc(cc1Cl)NC(=O)OC(c3nc2ccccc2n3)C
CACTVS 3.352C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2
CACTVS 3.352C[CH](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2
FormulaC16 H13 Cl2 N3 O2
Name(1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate
ChEMBL
DrugBank
ZINCZINC000039310193
PDB chain3jvr Chain A Residue 901 [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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PDB3jvr Characterization of the CHK1 allosteric inhibitor binding site.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		F93 D94 I96 E97 P98 G204 E205 L206
Binding residue
(residue number reindexed from 1)		F79 D80 I82 E83 P84 G190 E191 L192
Annotation score1
Binding affinityMOAD: Ki=1.89uM
PDBbind-CN: -logKd/Ki=5.72,Ki=1.89uM
BindingDB: Ki=1.89e+3nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3jvr, PDBe:3jvr, PDBj:3jvr
PDBsum3jvr
PubMed19743875
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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