MolNFT v1 · #53642 · protein
Structure of the P53 core domain mutant Y220C bound to a 2-amino substituted benzothiazole scaffold
2X0U · Cellular tumor antigen P53: “Structure of the P53 core domain mutant Y220C bound to a 2-amino substituted benzothiazole scaffold”. X-ray diffraction, 2 ligands (X0U, ZN), 4 pockets (best druggability 0.64). MolNFT v1 #53642 on…
- PDB
- 2X0U
- Type
- protein
- Length
- 389 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellular tumor antigen P53
- UniProt
- P04637
- Ligands
- X0U, ZN
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellular tumor antigen P53 | protein | 195 | 9% helix, 33% strand | P04637 |
| B | Cellular tumor antigen P53 | protein | 194 | 8% helix, 34% strand | P04637 |
Ligands and binding sites
- X0U · 6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 488 | 0.64 | 0.77 | 48 | empty |
| 2 | 86 | 0.50 | 0.83 | 18 | X0U |
| 3 | 113 | 0.39 | 0.75 | 18 | empty |
| 4 | 74 | 0.33 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 283 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2X0U · STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO A 2-amino substituted… · the same entry in another collection · chain A against A, TM-score 1.00
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 P04637
- Elsewhere: RCSB PDB 2X0U · PDBe 2X0U · UniProt P04637
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