MolNFT v1 · #81231 · protein
Crystal structure of R182K-udp-galactopuranose mutase from aspergillus fumigatus in complex with udpgalp
3UKK · Udp-galactopyranose mutase: “Crystal structure of R182K-udp-galactopuranose mutase from aspergillus fumigatus in complex with udpgalp”. X-ray diffraction, 3 ligands (UDP, FDA, FAD), 18 pockets (best druggability 0.86). MolNFT v1…
- PDB
- 3UKK
- Type
- protein
- Length
- 2,056 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
- UDP, FDA, FAD
- Pockets
- 18 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 517 | 37% helix, 21% strand | Q4W1X2 |
| B | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 510 | 36% helix, 22% strand | Q4W1X2 |
| C | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 516 | 38% helix, 22% strand | Q4W1X2 |
| D | Udp-galactopyranose mutase (EC 5.4.99.9) | protein | 513 | 36% helix, 22% strand | Q4W1X2 |
Ligands and binding sites
- UDP · Uridine-5'-diphosphate · ligand · 4 copies · chains A, B, C, D
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 3 copies · chains A, B, D
- FAD · Flavin-adenine dinucleotide · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 858 | 0.86 | 0.88 | 79 | FDA, UDP |
| 2 | 910 | 0.86 | 0.87 | 78 | FAD, UDP |
| 3 | 886 | 0.85 | 0.87 | 84 | FDA, UDP |
| 4 | 873 | 0.85 | 0.87 | 81 | FDA, UDP |
| 5 | 97 | 0.76 | 0.97 | 38 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1460 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1310 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 968 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 935 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 57 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3UKK · Crystal structure of R182K-UDP-galactopuranose mutase from Aspergillus fumigatus in… · 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 3UKK · PDBe 3UKK · UniProt Q4W1X2
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