MolNFT v1 · #85792 · protein
Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (gdc-0973), or related analogs.
4AN3 · Dual specificity mitogen-activated protein kinase kinase 1: “Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (gdc-0973), or related…”. X-ray diffraction, 3 ligands (ATP, 5Y0, MG), 2 pockets (best…
- PDB
- 4AN3
- Type
- protein
- Length
- 280 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 1
- EC
- 2.7.12.2
- UniProt
- Q02750
- Ligands
- ATP, 5Y0, MG
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2) | protein | 280 | 45% helix, 18% strand | Q02750 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · chains A
- 5Y0 · N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 691 | 0.79 | 0.84 | 64 | MG, ATP, 5Y0 |
| 2 | 53 | 0.29 | 0.75 | 13 | empty |
Compared structures
- 4AN3 · Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518… · the same entry in another collection · chain A against A, TM-score 1.00
- Q02750 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q02750
- Elsewhere: RCSB PDB 4AN3 · PDBe 4AN3 · UniProt Q02750
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