MolNFT v1 · #107381 · protein
Structure of aspergillus fumigatus udp-galactopyranose mutase mutant Q107A
4U8K: “Structure of aspergillus fumigatus udp-galactopyranose mutase mutant Q107A”. X-ray diffraction, 2 ligands (FDA, SO4), 14 pockets (best druggability 0.81). MolNFT v1 #107381 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4U8K
- 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, SO4
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 38% 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 | 38% helix, 23% strand | Q4W1X2 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 25 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 17 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1020 | 0.81 | 0.82 | 96 | FDA, SO4, EDO |
| 2 | 1154 | 0.79 | 0.81 | 96 | FDA, SO4, EDO |
| 3 | 1126 | 0.79 | 0.80 | 97 | FDA, SO4, EDO |
| 4 | 1146 | 0.79 | 0.80 | 93 | FDA, SO4, EDO |
| 5 | 78 | 0.75 | 0.98 | 38 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1232 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 1227 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 903 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 895 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 45 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4U8K · Structure of Aspergillus fumigatus UDP-Galactopyranose mutase mutant Q107A · 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 4U8K · PDBe 4U8K · UniProt Q4W1X2
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