MolNFT v1 · #128792 · protein
P53 cancer mutant Y220C in complex with compound MB240
5O1A · Cellular tumor antigen P53: “P53 cancer mutant Y220C in complex with compound MB240”. X-ray diffraction, 2 ligands (9H5, ZN), 5 pockets (best druggability 0.62). MolNFT v1 #128792 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5O1A
- Type
- protein
- Length
- 392 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellular tumor antigen P53
- UniProt
- P04637
- Ligands
- 9H5, ZN
- Pockets
- 5 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellular tumor antigen P53 | protein | 196 | 10% helix, 33% strand | P04637 |
| B | Cellular tumor antigen P53 | protein | 196 | 8% helix, 33% strand | P04637 |
Ligands and binding sites
- 9H5 · [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- GOL · Glycerol · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.62 | 0.77 | 54 | empty |
| 2 | 158 | 0.55 | 0.81 | 29 | 9H5 |
| 3 | 114 | 0.53 | 0.82 | 20 | 9H5 |
| 4 | 126 | 0.42 | 0.75 | 19 | empty |
| 5 | 92 | 0.37 | 0.75 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 280 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5O1A · p53 cancer mutant Y220C in complex with compound MB240 · 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 5O1A · PDBe 5O1A · UniProt P04637
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