MolNFT v1 · #166049 · protein
Pseudomonas aeruginosa lpxa complex structure with ligand
6UEE · Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O…: “Pseudomonas aeruginosa lpxa complex structure with ligand”. X-ray diffraction, 1 ligand (Q5M), 20 pockets (best druggability 0.80). MolNFT v1 #166049 on GenesisL1: 3D…
- PDB
- 6UEE
- Type
- protein
- Length
- 1,542 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase
- EC
- 2.3.1.129
- UniProt
- A6V1E4
- Ligands
- Q5M
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129) | protein | 258 | 18% helix, 28% strand | A6V1E4 |
| B, D, E, F | Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129) | protein | 257 | 18% helix, 28% strand | A6V1E4 |
| C | Acyl-[acyl-carrier-protein]--udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129) | protein | 256 | 18% helix, 28% strand | A6V1E4 |
Ligands and binding sites
- Q5M · 4-(naphthalen-1-yl)-4-oxobutanoic acid · ligand · 8 copies · chains A, C, B, D, F, E
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1150 | 0.80 | 0.82 | 145 | GOL, Q5M |
| 2 | 82 | 0.74 | 0.96 | 17 | empty |
| 3 | 97 | 0.70 | 0.93 | 18 | empty |
| 4 | 447 | 0.67 | 0.79 | 47 | Q5M |
| 5 | 383 | 0.65 | 0.79 | 47 | Q5M |
Interfaces
8 interfaces between chains.
- E–F · 1023 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 1019 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 1001 Ų buried · 11 hydrogen bonds · protein-protein
- D–F · 990 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 982 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
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 A6V1E4
- Elsewhere: RCSB PDB 6UEE · PDBe 6UEE · UniProt A6V1E4
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