MolNFT v1 · #113744 · protein
Structure of the P53 cancer mutant Y220C in complex with an indole- based small molecule
5AOI · Cellular tumor antigen P53: “Structure of the P53 cancer mutant Y220C in complex with an indole- based small molecule”. X-ray diffraction, 2 ligands (RZH, ZN), 5 pockets (best druggability 0.65). MolNFT v1 #113744 on GenesisL1: 3D…
- PDB
- 5AOI
- Type
- protein
- Length
- 391 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellular tumor antigen P53
- UniProt
- P04637
- Ligands
- RZH, ZN
- Pockets
- 5 · best druggability 0.65
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 | 196 | 8% helix, 33% strand | P04637 |
Ligands and binding sites
- RZH · 2-(5-bromo-7-ethyl-2-methyl-1H-indole-3-yl)ethan-1-amin · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 473 | 0.65 | 0.78 | 55 | empty |
| 2 | 82 | 0.46 | 0.81 | 19 | RZH |
| 3 | 154 | 0.44 | 0.75 | 20 | empty |
| 4 | 56 | 0.42 | 0.82 | 19 | empty |
| 5 | 95 | 0.38 | 0.76 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 291 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5AOI · Structure of the p53 cancer mutant Y220C in complex with an indole- based small molecule · 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 5AOI · PDBe 5AOI · UniProt P04637
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