Research workbench
Antibacterial fabh inhibitors with validated mode of action in haemophilus influenzae by in vitro resistance mutation mapping
Analyse Antibacterial fabh inhibitors with validated mode of action in haemophilus… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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