MolNFT v1 · #150441 · protein
Structure of the atat Y144F mutant toxin bound to the C-terminus of the antitoxin atar and acetyl-CoA
6GTR · N-acetyltransferase: “Structure of the atat Y144F mutant toxin bound to the C-terminus of the antitoxin atar and acetyl-CoA”. X-ray diffraction, 2 ligands (ACO, MG), 5 pockets (best druggability 0.61). MolNFT v1 #150441 on…
- PDB
- 6GTR
- Type
- protein
- Length
- 394 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N-acetyltransferase; DUF1778 domain-containing protein
- UniProt
- A0A1V3CQ74, J7QA90
- Ligands
- ACO, MG
- Pockets
- 5 · best druggability 0.61
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | N-acetyltransferase | protein | 160 | 36% helix, 29% strand | A0A1V3CQ74 |
| B | N-acetyltransferase | protein | 156 | 37% helix, 31% strand | A0A1V3CQ74 |
| C | DUF1778 domain-containing protein | protein | 40 | 58% helix, 8% strand | J7QA90 |
| D | DUF1778 domain-containing protein | protein | 38 | 63% helix, 13% strand | J7QA90 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · chains A, C
- MG · Magnesium ion · metal · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 294 | 0.61 | 0.79 | 30 | GOL |
| 2 | 245 | 0.59 | 0.79 | 39 | empty |
| 3 | 109 | 0.54 | 0.83 | 25 | empty |
| 4 | 222 | 0.53 | 0.77 | 29 | ACO, MG |
| 5 | 103 | 0.37 | 0.75 | 21 | empty |
Interfaces
5 interfaces between chains.
- A–C · 1618 Ų buried · 28 hydrogen bonds · protein-protein
- B–D · 1607 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 879 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 117 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 95 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6GTR · Structure of the AtaT Y144F mutant toxin bound to the C-terminus of the antitoxin AtaR… · 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 A0A1V3CQ74
- Every structure of UniProt J7QA90
- Elsewhere: RCSB PDB 6GTR · PDBe 6GTR · UniProt A0A1V3CQ74 · UniProt J7QA90
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