MolNFT v1 · #87011 · protein
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with 4-(2-PHENYLTHIENO(3,2-D)PYRIMIDIN-4-YL)MORPHOLINE at 1.8A resolution
4BNY · 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 (36I), 9 pockets (best druggability…
- PDB
- 4BNY
- Type
- protein
- Length
- 969 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
- 36I
- Pockets
- 9 · best druggability 0.82
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 | 239 | 51% helix, 16% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 233 | 51% helix, 17% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 253 | 47% helix, 17% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 244 | 49% helix, 16% strand | O54438 |
Ligands and binding sites
- 36I · 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1129 | 0.82 | 0.83 | 82 | empty |
| 2 | 151 | 0.79 | 0.96 | 23 | 36I |
| 3 | 813 | 0.78 | 0.82 | 99 | empty |
| 4 | 147 | 0.78 | 0.95 | 24 | 36I |
| 5 | 435 | 0.68 | 0.80 | 51 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1503 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 1396 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 926 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 904 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 261 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4BNY · 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 B 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 4BNY · PDBe 4BNY · UniProt O54438
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