MolNFT v1 · #87994 · protein
(R)-selective amine transaminase from aspergillus fumigatus at 1.27 a resolution
4CHI · Branched-chain amino acid aminotransferase: “(R)-selective amine transaminase from aspergillus fumigatus at 1.27 a resolution”. X-ray diffraction, 5 ligands (PLP, K, NA), 8 pockets (best druggability 0.75). MolNFT v1 #87994 on…
- PDB
- 4CHI
- Type
- protein
- Length
- 639 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Branched-chain amino acid aminotransferase
- EC
- 2.6.1.-, 2.6.1.18
- UniProt
- Q4WH08
- Ligands
- PLP, K, NA, CL, PO4
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Branched-chain amino acid aminotransferase (EC 2.6.1.-, 2.6.1.18) | protein | 320 | 33% helix, 28% strand | Q4WH08 |
| B | Branched-chain amino acid aminotransferase (EC 2.6.1.-, 2.6.1.18) | protein | 319 | 33% helix, 28% strand | Q4WH08 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 4 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 374 | 0.75 | 0.86 | 50 | PLP, PO4, NA |
| 2 | 354 | 0.74 | 0.85 | 47 | PLP, PO4, NA |
| 3 | 89 | 0.55 | 0.85 | 22 | GOL |
| 4 | 87 | 0.53 | 0.84 | 23 | GOL |
| 5 | 57 | 0.37 | 0.79 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2251 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 4CHI · (R)-selective amine transaminase from Aspergillus fumigatus at 1.27 A resolution · 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 Q4WH08
- Elsewhere: RCSB PDB 4CHI · PDBe 4CHI · UniProt Q4WH08
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