Structure of PDB 6es0 Chain A Binding Site BS01

Receptor Information
>6es0 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTP
LLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLN
ELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILL
DNEFHVKIADFGLSKWGTIIYMPPENYASIKHDIYSYAVITWEVLSRKQP
FEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPD
ERPSFLKCLIELEPVLRTFEEITFLEAVIQLKKTKLQS
Ligand information
Ligand IDBW8
InChIInChI=1S/C22H18F2N4O5S/c1-25-21(31)18-10-14(6-7-26-18)33-13-3-4-17(15(23)9-13)28-22(32)27-12-2-5-19(16(24)8-12)34-11-20(29)30/h2-10H,11H2,1H3,(H,25,31)(H,29,30)(H2,27,28,32)
InChIKeyLUCVAGIVDZCQRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1
OpenEye OEToolkits 2.0.6CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O
FormulaC22 H18 F2 N4 O5 S
Name2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
ChEMBLCHEMBL4206212
DrugBank
ZINC
PDB chain6es0 Chain A Residue 401 [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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PDB6es0 Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		R26 A45 K47 E66 L70 L79 T95 Y97 M98 H144 L153 A163 D164 F165 W170
Binding residue
(residue number reindexed from 1)		R22 A41 K43 E62 L66 L75 T91 Y93 M94 H140 L149 A159 D160 F161 W166
Annotation score1
Binding affinityMOAD: ic50=2.26uM
PDBbind-CN: -logKd/Ki=5.65,IC50=2.26uM
BindingDB: IC50=4870nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D142 Q146 N147 D160
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6es0, PDBe:6es0, PDBj:6es0
PDBsum6es0
PubMed29409752
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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