Research workbench
Crystal structure of pseudomonas aeruginosa lpxa in complex with compound 1
Analyse Crystal structure of pseudomonas aeruginosa lpxa in complex with compound 1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7OJ6
- Type
- protein
- Length
- 774 residues
- Chains
- 3
- 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
- VFE, CL
- Pockets
- 9 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Acyl-[acyl-carrier-protein]-udp-N-acetylglucosamine O- acyltransferase (EC 2.3.1.129) | protein | 258 | 17% helix, 29% strand | A6V1E4 |
Ligands and binding sites
- VFE · 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide · ligand · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 22 copies · chains A, B, C
- ACT · Acetate ion · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 87 | 0.73 | 0.96 | 20 | empty |
| 2 | 455 | 0.65 | 0.77 | 47 | CL, VFE |
| 3 | 408 | 0.63 | 0.78 | 43 | VFE, CL |
| 4 | 412 | 0.63 | 0.77 | 47 | VFE, CL |
| 5 | 251 | 0.52 | 0.76 | 34 | ACT |
Interfaces
3 interfaces between chains.
- A–C · 853 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 851 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 851 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 7OJ6 · PDBe 7OJ6 · UniProt A6V1E4
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