MolNFT v1 · #108028 · protein
The (R)-selective amine transaminase from aspergillus fumigatus with inhibitor bound
4UUG: “The (R)-selective amine transaminase from aspergillus fumigatus with inhibitor bound”. X-ray diffraction, 2 ligands (PXG, NA), 8 pockets (best druggability 0.76). MolNFT v1 #108028 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4UUG
- Type
- protein
- Length
- 640 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine transaminase
- EC
- 2.6.1.42
- UniProt
- Q4WH08
- Ligands
- PXG, NA
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Amine transaminase (EC 2.6.1.42) | protein | 320 | 33% helix, 28% strand | Q4WH08 |
Ligands and binding sites
- PXG · 3-[O-phosphonopyridoxyl]--amino-benzoic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- FMT · Formic acid · additive · 6 copies · chains A, B
- MRD · (4R)-2-methylpentane-2,4-diol · additive · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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 | 372 | 0.76 | 0.86 | 47 | PXG, MPD |
| 2 | 773 | 0.74 | 0.79 | 88 | PXG, MRD, FMT, NA |
| 3 | 79 | 0.50 | 0.84 | 22 | FMT |
| 4 | 75 | 0.50 | 0.84 | 20 | empty |
| 5 | 66 | 0.35 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2015 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 4UUG · The (R)-selective amine transaminase from Aspergillus fumigatus with inhibitor bound · 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 4UUG · PDBe 4UUG · UniProt Q4WH08
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