Structure of PDB 5f4n Chain A

Receptor sequence
>5f4nA (length=258) Species: 9606 (Homo sapiens) [Search protein sequence]
FVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLN
HENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLKK
3D structure
PDB5f4n Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
ChainA
Resolution1.91 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D117 K119 E121 N122 D135 T157
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 5UY A L15 A36 K38 V68 L84 E85 Y86 C87 E91 E134 L137 S147 D148 L11 A32 K34 V55 L71 E72 Y73 C74 E78 E121 L124 S134 D135 MOAD: ic50=2.2nM
PDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=2.00nM
BS02 5UY A W9 V35 Y71 F83 W5 V31 Y58 F70 MOAD: ic50=2.2nM
PDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=2.00nM
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:5f4n, PDBe:5f4n, PDBj:5f4n
PDBsum5f4n
PubMed27167172
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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