Structure of PDB 4c8b Chain A Binding Site BS01

Receptor Information
>4c8b Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTPLLD
SERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELL
HRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNE
FHVKIADFGTIIYMPPENYSIKHDIYSYAVITWEVLSRKQPFEDVTNPLQ
IMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCL
IELEPVLRTFEEITFLEAVIQLKKTKLQS
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 A 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 L70 L79 I93 T95 M98 L143 H144 L153 I162 A163 D164 F165
Binding residue
(residue number reindexed from 1)		A38 K40 E59 L63 L72 I86 T88 M91 L136 H137 L146 I155 A156 D157 F158
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) R15 D139 K141 Q143 N144 D157 T160
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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