Research workbench
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with 1-(4-methoxy-1-methylindazol-3-yl)-3-(2-methoxyphenyl) urea at 2.4A 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
- 4BO0
- Type
- protein
- Length
- 957 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
- Ligands
- FXE, NI
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 235 | 51% helix, 18% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 237 | 51% helix, 17% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 244 | 48% helix, 17% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 241 | 49% helix, 16% strand | O54438 |
Ligands and binding sites
- FXE · 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)urea · ligand · 2 copies · chains A, B, C, D
- NI · Nickel (II) ion · metal · chains B
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 | 1132 | 0.81 | 0.82 | 74 | empty |
| 2 | 155 | 0.80 | 0.96 | 25 | FXE |
| 3 | 160 | 0.78 | 0.94 | 25 | FXE |
| 4 | 645 | 0.73 | 0.80 | 77 | empty |
| 5 | 319 | 0.66 | 0.81 | 47 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1488 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1405 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 973 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 901 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 285 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4BO0 · 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 0.93
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 4BO0 · PDBe 4BO0 · UniProt O54438
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