Structure of PDB 5op5 Chain A Binding Site BS01

Receptor Information
>5op5 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICILKM
LNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLK
Ligand information
Ligand ID3FE
InChIInChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKeyBHTWDJBVZQBRKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
CACTVS 3.385N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N
FormulaC17 H15 N5 O
Name3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
ChEMBLCHEMBL3393348
DrugBank
ZINCZINC000210747484
PDB chain5op5 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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PDB5op5 Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V23 A36 M84 E85 L86 A87 L137 D148
Binding residue
(residue number reindexed from 1)		V20 A33 M73 E74 L75 A76 L126 D137
Annotation score1
Binding affinityMOAD: Ki=0.216uM
PDBbind-CN: -logKd/Ki=6.67,Ki=0.216uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 H123 N124 D137 T159
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:5op5, PDBe:5op5, PDBj:5op5
PDBsum5op5
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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