MolNFT v1 · #107384 · protein
Structure of aspergillus fumigatus udp-galactopyranose mutase mutant F66A complexed with udp
4U8N: “Structure of aspergillus fumigatus udp-galactopyranose mutase mutant F66A complexed with udp”. X-ray diffraction, 3 ligands (FDA, UDP, SO4), 17 pockets (best druggability 0.85). MolNFT v1 #107384 on GenesisL1: 3D structure, binding…
- PDB
- 4U8N
- Type
- protein
- Length
- 2,020 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Udp-galactopyranose mutase
- EC
- 5.4.99.9
- UniProt
- Q4W1X2
- Ligands
- FDA, UDP, SO4
- Pockets
- 17 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 505 | 37% helix, 23% strand | Q4W1X2 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- UDP · Uridine-5'-diphosphate · ligand · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 832 | 0.85 | 0.87 | 87 | FDA, UDP, EDO |
| 2 | 863 | 0.84 | 0.86 | 90 | FDA, UDP, EDO |
| 3 | 1098 | 0.79 | 0.81 | 90 | FDA |
| 4 | 1077 | 0.79 | 0.80 | 91 | FDA, EDO |
| 5 | 95 | 0.77 | 0.98 | 37 | empty |
Interfaces
6 interfaces between chains.
- A–C · 1222 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 1218 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 926 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 907 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 48 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4U8N · Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant F66A complexed with… · 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 Q4W1X2
- Elsewhere: RCSB PDB 4U8N · PDBe 4U8N · UniProt Q4W1X2
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