MolNFT v1 · #95665 · protein
Computational design of an unnatural amino acid metalloprotein with atomic level accuracy
4IX0 · Unnatural amino acid mediated metalloprotein: “Computational design of an unnatural amino acid metalloprotein with atomic level accuracy”. X-ray diffraction, 3 ligands (BP5, NI, SO4), 1 pocket (best druggability 0.76). MolNFT v1…
- PDB
- 4IX0
- Type
- protein
- Length
- 246 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Unnatural amino acid mediated metalloprotein
- UniProt
- Q06121
- Ligands
- BP5, NI, SO4
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Unnatural amino acid mediated metalloprotein | protein | 246 | 41% helix, 16% strand | Q06121 |
Ligands and binding sites
- BP5 · 3-(2,2'-bipyridin-5-yl)-L-alanine · ligand · chains A
- NI · Nickel (II) ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 262 | 0.76 | 0.89 | 42 | BP5, SO4 |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4IX0 · Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy · the same entry in another collection · chain A against A, TM-score 1.00
- Q06121 · AlphaFold monomer V2.0 prediction for indole-3-glycerol phosphate synthase (Q06121) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q06121
- Elsewhere: RCSB PDB 4IX0 · PDBe 4IX0 · UniProt Q06121
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