MolNFT v1 · #179082 · protein
Crystal structure of KSR2:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor cobimetinib
7JUS · Kinase suppressor of RAS 2: “Crystal structure of KSR2:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor cobimetinib”. X-ray diffraction, 3 ligands (ANP, VKD, MG), 5 pockets (best druggability 0.79). MolNFT v1 #179082 on…
- PDB
- 7JUS
- Type
- protein
- Length
- 580 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinase suppressor of RAS 2; Dual specificity mitogen-activated protein kinase kinase 1
- EC
- 2.7.11.1, 2.7.12.2
- UniProt
- Q6VAB6, P29678
- Ligands
- ANP, VKD, MG
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Kinase suppressor of RAS 2 (EC 2.7.11.1) | protein | 276 | 41% helix, 18% strand | Q6VAB6 |
| C | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 304 | 46% helix, 16% strand | P29678 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains B, C
- VKD · Cobimetinib · ligand · chains C
- MG · Magnesium ion · metal · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1041 | 0.79 | 0.81 | 93 | VKD, ANP, MG |
| 2 | 439 | 0.76 | 0.85 | 49 | ANP, MG |
| 3 | 506 | 0.66 | 0.77 | 54 | empty |
| 4 | 79 | 0.49 | 0.83 | 22 | empty |
| 5 | 68 | 0.29 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- B–C · 1041 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7JUS · Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor… · the same entry in another collection · chain B against B, 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 0.98
- Q6VAB6 · AlphaFold monomer V2.0 prediction for kinase suppressor of RAS 2 (Q6VAB6) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q6VAB6
- Every structure of UniProt P29678
- Elsewhere: RCSB PDB 7JUS · PDBe 7JUS · UniProt Q6VAB6 · UniProt P29678
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