MolNFT v1 · #112020 · protein
Antibacterial fabh inhibitors with validated mode of action in haemophilus influenzae by in vitro resistance mutation mapping
4Z8D · 3-oxoacyl-[acyl-carrier-protein] synthase 3: “Antibacterial fabh inhibitors with validated mode of action in haemophilus influenzae by in vitro resistance…”. X-ray diffraction, 2 ligands (4LB, SO4), 8 pockets (best druggability…
- PDB
- 4Z8D
- Type
- protein
- Length
- 634 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- EC
- 2.3.1.180
- UniProt
- P0A6R2
- Ligands
- 4LB, SO4
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] synthase 3 (EC 2.3.1.180) | protein | 317 | 39% helix, 28% strand | P0A6R2 |
Ligands and binding sites
- 4LB · trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.76 | 0.91 | 36 | empty |
| 2 | 197 | 0.72 | 0.88 | 36 | 4LB |
| 3 | 164 | 0.68 | 0.87 | 26 | 4LB |
| 4 | 101 | 0.57 | 0.86 | 27 | empty |
| 5 | 101 | 0.38 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 2276 Ų buried · 46 hydrogen bonds · protein-protein
Compared structures
- 4Z8D · Antibacterial FabH Inhibitors with Validated Mode of Action in Haemophilus Influenzae by… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A6R2 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] synthase 3… · 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 P0A6R2
- Elsewhere: RCSB PDB 4Z8D · PDBe 4Z8D · UniProt P0A6R2
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