MolNFT v1 · #146847 · protein
Crystal structure of lpxc from pseudomonas aeruginosa in complex with PT801
6DUI · Udp-3-O-acyl-N-acetylglucosamine deacetylase: “Crystal structure of lpxc from pseudomonas aeruginosa in complex with PT801”. X-ray diffraction, 4 ligands (HAY, J1M, ZN), 4 pockets (best druggability 0.73). MolNFT v1 #146847 on…
- PDB
- 6DUI
- Type
- protein
- Length
- 300 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Udp-3-O-acyl-N-acetylglucosamine deacetylase
- EC
- 3.5.1.108
- UniProt
- B7UZI4
- Ligands
- HAY, J1M, ZN, CL
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Udp-3-O-acyl-N-acetylglucosamine deacetylase (EC 3.5.1.108) | protein | 300 | 24% helix, 32% strand | B7UZI4 |
Ligands and binding sites
- HAY · (2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide · ligand · chains A
- J1M · (2S)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 68 | 0.73 | 0.97 | 19 | empty |
| 2 | 361 | 0.67 | 0.80 | 41 | HAY, J1M, CL |
| 3 | 53 | 0.37 | 0.81 | 18 | empty |
| 4 | 72 | 0.29 | 0.73 | 16 | empty |
Compared structures
- 6DUI · Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT801 · the same entry in another collection · chain A against A, TM-score 1.00
- B7UZI4 · AlphaFold monomer V2.0 prediction for udp-3-O-acyl-N- acetylglucosamine deacetylase… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 B7UZI4
- Elsewhere: RCSB PDB 6DUI · PDBe 6DUI · UniProt B7UZI4
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.