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Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with an unknown ligand at 1.6A resolution
Analyse Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BNW
- Type
- protein
- Length
- 977 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] reductase fabg
- EC
- 1.1.1.100
- UniProt
- O54438
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 242 | 48% helix, 16% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 238 | 50% helix, 16% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 251 | 50% helix, 18% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 246 | 49% helix, 16% strand | O54438 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, C
- PG4 · Tetraethylene glycol · additive · chains B
- PGE · Triethylene glycol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1116 | 0.83 | 0.84 | 71 | empty |
| 2 | 134 | 0.79 | 0.97 | 29 | empty |
| 3 | 845 | 0.77 | 0.81 | 90 | empty |
| 4 | 122 | 0.77 | 0.96 | 24 | empty |
| 5 | 465 | 0.71 | 0.81 | 54 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1706 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 1537 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1020 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 936 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 239 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4BNW · Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas… · the same entry in another collection · chain D against D, TM-score 1.00
- O54438 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] reductase fabg… · a predicted model of the same protein · chain A against A, TM-score 0.92
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 O54438
- Elsewhere: RCSB PDB 4BNW · PDBe 4BNW · UniProt O54438
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