MolNFT v1 · #87022 · protein
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with 5-(2-(furan-2-YLMETHOXY)PHENYL)-2-phenyltetrazole at 2.9A resolution
4BO9 · 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 (3X3), 13 pockets (best druggability…
- PDB
- 4BO9
- Type
- protein
- Length
- 939 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
- 3X3
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 18% 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, 18% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 235 | 49% helix, 18% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 229 | 52% helix, 18% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 240 | 50% helix, 17% strand | O54438 |
Ligands and binding sites
- 3X3 · 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyltetrazole · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1163 | 0.82 | 0.83 | 90 | empty |
| 2 | 157 | 0.78 | 0.94 | 27 | 3X3 |
| 3 | 173 | 0.77 | 0.93 | 27 | 3X3 |
| 4 | 444 | 0.68 | 0.80 | 61 | empty |
| 5 | 372 | 0.66 | 0.80 | 45 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1463 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1461 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 948 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 883 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 243 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4BO9 · 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 C against A, TM-score 0.94
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 4BO9 · PDBe 4BO9 · UniProt O54438
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