MolNFT v1 · #128800 · protein
P53 cancer mutant Y220C in complex with compound MB710
5O1I · Cellular tumor antigen P53: “P53 cancer mutant Y220C in complex with compound MB710”. X-ray diffraction, 2 ligands (9GH, ZN), 5 pockets (best druggability 0.61). MolNFT v1 #128800 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5O1I
- Type
- protein
- Length
- 393 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellular tumor antigen P53
- UniProt
- P04637
- Ligands
- 9GH, ZN
- Pockets
- 5 · best druggability 0.61
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 | 197 | 8% helix, 33% strand | P04637 |
Ligands and binding sites
- 9GH · 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1, 3-benzothiazole-4-carboxylic acid · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
- 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.61 | 0.78 | 42 | EDO |
| 2 | 153 | 0.53 | 0.80 | 31 | empty |
| 3 | 91 | 0.49 | 0.82 | 20 | 9GH |
| 4 | 127 | 0.41 | 0.75 | 19 | empty |
| 5 | 96 | 0.37 | 0.75 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 281 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5O1I · p53 cancer mutant Y220C in complex with compound MB710 · 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 5O1I · PDBe 5O1I · UniProt P04637
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