MolNFT v1 · #134546 · protein
Crystal structure of streptomyces hygroscopicus bialaphos resistance (bar) protein in complex with coenzyme a and L-phosphinothricin
5T7E · Phosphinothricin N-acetyltransferase: “Crystal structure of streptomyces hygroscopicus bialaphos resistance (bar) protein in complex with coenzyme a…”. X-ray diffraction, 3 ligands (COA, PPQ, BNG), 7 pockets (best druggability…
- PDB
- 5T7E
- Type
- protein
- Length
- 698 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphinothricin N-acetyltransferase
- EC
- 2.3.1.183
- UniProt
- P16426
- Ligands
- COA, PPQ, BNG
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphinothricin N-acetyltransferase (EC 2.3.1.183) | protein | 174 | 35% helix, 33% strand | P16426 |
| C, D | Phosphinothricin N-acetyltransferase (EC 2.3.1.183) | protein | 175 | 33% helix, 33% strand | P16426 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, B, C, D
- PPQ · Phosphinothricin · ligand · 4 copies · chains A, B, D, C
- BNG · nonyl beta-D-glucopyranoside · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1033 | 0.78 | 0.80 | 98 | COA, PPQ |
| 2 | 813 | 0.76 | 0.80 | 74 | COA, PPQ |
| 3 | 427 | 0.67 | 0.79 | 42 | COA, PPQ |
| 4 | 67 | 0.60 | 0.90 | 23 | empty |
| 5 | 410 | 0.56 | 0.74 | 49 | empty |
Interfaces
4 interfaces between chains.
- B–D · 1679 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 504 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 311 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 303 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5T7E · Crystal structure of Streptomyces hygroscopicus Bialaphos Resistance (BAR) protein in… · the same entry in another collection · chain A against A, TM-score 1.00
- P16426 · AlphaFold monomer V2.0 prediction for phosphinothricin N-acetyltransferase (P16426) · a predicted model of the same protein · chain C 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 P16426
- Elsewhere: RCSB PDB 5T7E · PDBe 5T7E · UniProt P16426
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