6IB2
Target information
- RCSB PDB
- 6IB2
- Title
- The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a
- Method
- X-RAY DIFFRACTION
- Resolution
- 2.1
- Classification
- TRANSFERASE
- Organism
- Homo sapiens
- Protein
- Dual specificity mitogen-activated protein kinase kinase 7 (O14733) Looking for covalent inhibitors of this target ?
- Year
- 2018
- Publication Title
- Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
- Abstract
-
The protein kinase MKK7 is linked to neuronal development and the onset of cancer. The field, however, lacks high-quality functional probes that would allow for the dissection of its detailed functions. Against this background, we describe an effective covalent inhibitor of MKK7 based on the pyrazolopyrimidine scaffold.
- External Link
- RCSB PDB
Ligand information
- HET
- 862
- Chain ID
- A
- HET Number
- 501
- Molecular Formula
- C23H23N9O2
- Structure
-
- IUPAC Name
- 1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-amino-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C23H23N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h3,6-9,12-13,17H,1,4-5,10-11H2,2H3,(H2,24,25,26)/t17-/m1/s1
- InChI Key
- CKAJNPCKXKPZBT-QGZVFWFLSA-N
- Canonical SMILES
- CC(=O)c1ccc(cc1)-n2cc(nn2)-c3nn(c(c34)ncnc4N)[C@@H]5CCCN(C5)C(=O)C=C
- Bioactivity data
- CI007943
Covalent Binding
- Warhead
- Michael Acceptor
- Reaction Mechanism
- Michael Addition
- Residue
- CYS : 218
- Residue Chain
- A
- Interactions
- Pharmacophore Model