MolNFT v1 · #81228 · protein
Crystal structure of udp-galactopyranose mutase from aspergillus fumigatus in complex with udpgalp (non-reduced)
3UKH: “Crystal structure of udp-galactopyranose mutase from aspergillus fumigatus in complex with udpgalp…”. X-ray diffraction, 4 ligands (GDU, FAD, FDA), 20 pockets (best druggability 0.86). MolNFT v1 #81228 on GenesisL1: 3D structure…
- PDB
- 3UKH
- Type
- protein
- Length
- 4,064 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Udp-galactopyranose mutase
- EC
- 5.4.99.9
- UniProt
- Q4W1X2
- Ligands
- GDU, FAD, FDA, CL
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 504 | 39% helix, 23% strand | Q4W1X2 |
| B, D, E | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 510 | 38% helix, 22% strand | Q4W1X2 |
| C, H | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 511 | 38% helix, 22% strand | Q4W1X2 |
| F | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 504 | 39% helix, 23% strand | Q4W1X2 |
Ligands and binding sites
- GDU · Galactose-uridine-5'-diphosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- FAD · Flavin-adenine dinucleotide · ligand · 6 copies · chains A, B, D, E, F, G
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 2 copies · chains C, H
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1018 | 0.86 | 0.86 | 95 | FDA, GDU |
| 2 | 1043 | 0.85 | 0.86 | 95 | FDA, GDU |
| 3 | 975 | 0.82 | 0.83 | 86 | FAD, GDU |
| 4 | 1119 | 0.80 | 0.82 | 88 | FAD, GDU |
| 5 | 1114 | 0.80 | 0.81 | 98 | FAD, GDU |
Interfaces
13 interfaces between chains.
- A–B · 1268 Ų buried · 19 hydrogen bonds · protein-protein
- E–F · 1263 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1257 Ų buried · 15 hydrogen bonds · protein-protein
- G–H · 1255 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 925 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3UKH · Crystal structure of udp-galactopyranose mutase from Aspergillus fumigatus in complex… · 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 3UKH · PDBe 3UKH · UniProt Q4W1X2
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