MolNFT v1 · #66860 · protein
Structural basis for the sugar nucleotide and acyl chain selectivity of leptospira interrogans lpxa
3I3A · Acyl-[acyl-carrier-protein]--udp-N- acetylglucosamine…: “Structural basis for the sugar nucleotide and acyl chain selectivity of leptospira interrogans lpxa”. X-ray diffraction, 1 ligand (S2N), 4 pockets (best druggability 0.76).…
- PDB
- 3I3A
- Type
- protein
- Length
- 777 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
- Q8EZA6
- Ligands
- S2N
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 16% 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 | 259 | 16% helix, 29% strand | Q8EZA6 |
Ligands and binding sites
- S2N · S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate · ligand · 3 copies · chains A, B, C
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 | 700 | 0.76 | 0.81 | 53 | empty |
| 2 | 152 | 0.61 | 0.84 | 27 | empty |
| 3 | 66 | 0.33 | 0.76 | 13 | empty |
| 4 | 58 | 0.31 | 0.76 | 14 | empty |
Interfaces
2 interfaces between chains.
- A–B · 470 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 413 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3I3A · Structural Basis for the Sugar Nucleotide and Acyl Chain Selectivity of Leptospira… · 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 Q8EZA6
- Elsewhere: RCSB PDB 3I3A · PDBe 3I3A · UniProt Q8EZA6
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