MolNFT v1 · #87017 · protein
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with N-(2-methoxyphenyl)-3,4- dihydro-2H-quinoline-1-carboxamide at 2.7A resolution
4BO4 · 3-oxoacyl-[acyl-carrier-protein] reductase fabg: “Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex…”. X-ray diffraction, 1 ligand (36G), 11 pockets (best druggability…
- PDB
- 4BO4
- 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
- Ligands
- 36G
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 49% 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 | 50% helix, 17% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 240 | 50% helix, 17% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 255 | 47% helix, 17% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 247 | 48% helix, 16% strand | O54438 |
Ligands and binding sites
- 36G · N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1174 | 0.81 | 0.82 | 84 | empty |
| 2 | 147 | 0.79 | 0.96 | 24 | 36G |
| 3 | 154 | 0.79 | 0.95 | 23 | 36G |
| 4 | 734 | 0.73 | 0.79 | 86 | empty |
| 5 | 644 | 0.72 | 0.80 | 60 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1714 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1510 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 937 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 893 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 268 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4BO4 · 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 4BO4 · PDBe 4BO4 · UniProt O54438
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