Structure of PDB 4ft5 Chain A Binding Site BS01

Receptor Information
>4ft5 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHE
NVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLM
AGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLN
KMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC
QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWY
NKPLKKGAKRPRVTS
Ligand information
Ligand IDH2K
InChIInChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1
InChIKeyXWBVWQBBHHJLKT-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3
CACTVS 3.370Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
CACTVS 3.370Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3
ACDLabs 12.01N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2
FormulaC16 H15 Cl N6 O2
Name1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea
ChEMBL
DrugBank
ZINCZINC000043059096
PDB chain4ft5 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ft5 Crystal Structure of the CHK1
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 V68 L84 E85 Y86 C87 G90 E91 L137 D148
Binding residue
(residue number reindexed from 1)		L13 A29 K31 V53 L69 E70 Y71 C72 G75 E76 L122 D133
Annotation score1
Binding affinityBindingDB: Ki=25nM,IC50=27nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D115 K117 E119 N120 D133 T155
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:4ft5, PDBe:4ft5, PDBj:4ft5
PDBsum4ft5
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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