MolNFT v1 · #179085 · protein
Crystal structure of KSR2:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor aps-9-95-1
7JUV · Kinase suppressor of RAS 2: “Crystal structure of KSR2:MEK1 in complex with AMP-pnp, and allosteric MEK inhibitor aps-9-95-1”. X-ray diffraction, 3 ligands (ANP, VKG, MG), 8 pockets (best druggability 0.82). MolNFT v1 #179085 on…
- PDB
- 7JUV
- Type
- protein
- Length
- 581 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, VKG, MG
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Kinase suppressor of RAS 2 (EC 2.7.11.1) | protein | 277 | 40% helix, 19% strand | Q6VAB6 |
| C | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 304 | 47% helix, 15% strand | P29678 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains B, C
- VKG · N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6, 8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide · ligand · chains B, 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1014 | 0.82 | 0.83 | 85 | ANP, VKG, MG |
| 2 | 425 | 0.78 | 0.86 | 50 | ANP, MG |
| 3 | 247 | 0.54 | 0.76 | 25 | empty |
| 4 | 147 | 0.52 | 0.80 | 27 | empty |
| 5 | 73 | 0.46 | 0.82 | 21 | empty |
Interfaces
1 interface between chains.
- B–C · 1188 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 7JUV · 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 7JUV · PDBe 7JUV · UniProt Q6VAB6 · UniProt P29678
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