MolNFT v1 · #179089 · protein
Crystal structure of KSR1:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor selumetinib
7JUZ · Kinase suppressor of RAS 1: “Crystal structure of KSR1:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor selumetinib”. X-ray diffraction, 2 ligands (ANP, 3EW), 10 pockets (best druggability 0.80). MolNFT v1 #179089 on…
- PDB
- 7JUZ
- Type
- protein
- Length
- 581 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinase suppressor of RAS 1; Dual specificity mitogen-activated protein kinase kinase 1
- EC
- 2.7.11.1, 2.7.12.2
- UniProt
- Q8IVT5, P29678
- Ligands
- ANP, 3EW
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kinase suppressor of RAS 1 (EC 2.7.11.1) | protein | 273 | 43% helix, 18% strand | Q8IVT5 |
| C | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 308 | 46% helix, 14% strand | P29678 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, C
- 3EW · 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 882 | 0.80 | 0.83 | 75 | ANP, 3EW |
| 2 | 548 | 0.70 | 0.79 | 60 | ANP |
| 3 | 94 | 0.63 | 0.89 | 19 | empty |
| 4 | 152 | 0.49 | 0.78 | 25 | empty |
| 5 | 57 | 0.46 | 0.84 | 14 | empty |
Interfaces
1 interface between chains.
- A–C · 984 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7JUZ · Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P29678 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain C against A, TM-score 0.97
- Q8IVT5 · AlphaFold monomer V2.0 prediction for kinase suppressor of RAS 1 (Q8IVT5) · a predicted model of the same protein · chain A against A, TM-score 0.93
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q8IVT5
- Every structure of UniProt P29678
- Elsewhere: RCSB PDB 7JUZ · PDBe 7JUZ · UniProt Q8IVT5 · UniProt P29678
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