Structure of PDB 4c8b Chain B Binding Site BS01

Receptor Information
>4c8b Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLLLDSERKDV
LREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEY
PDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIA
DFGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPFEDVTNP
LQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLK
CLIELEPVLRTFEEITFLEAVIQLKKTKLQS
Ligand information
Ligand ID0LI
InChIInChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
FormulaC29 H27 F3 N6 O
Name3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
Ponatinib
ChEMBLCHEMBL1171837
DrugBankDB08901
ZINCZINC000036701290
PDB chain4c8b Chain B Residue 1000 [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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PDB4c8b Inflammatory Signaling by NOD-RIPK2 Is Inhibited by Clinically Relevant Type II Kinase Inhibitors.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		A45 K47 E66 L79 T95 M98 L143 H144 I162 A163 D164 F165
Binding residue
(residue number reindexed from 1)		A37 K39 E53 L66 T82 M85 L130 H131 I149 A150 D151 F152
Annotation score1
Binding affinityBindingDB: IC50=1.000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) R22 D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) R14 D133 K135 Q137 N138 D151 T154
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:4c8b, PDBe:4c8b, PDBj:4c8b
PDBsum4c8b
PubMed26320862
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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