MolNFT v1 · #87020 · protein
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (fabg) from pseudomonas aeruginosa in complex with N-(2,3-dihydro-1H-inden-5-YL)TETRAZOLO(1,5-B) pyridazin-6-amine at 2.6A resolution
4BO7 · 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 (J2T), 10 pockets (best druggability…
- PDB
- 4BO7
- Type
- protein
- Length
- 950 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
- J2T
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 50% 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 | 238 | 51% helix, 16% strand | O54438 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 229 | 52% helix, 17% strand | O54438 |
| C | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 244 | 49% helix, 16% strand | O54438 |
| D | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 239 | 50% helix, 16% strand | O54438 |
Ligands and binding sites
- J2T · N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine · ligand · 2 copies · chains A, B, C, 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 | 1026 | 0.83 | 0.84 | 95 | empty |
| 2 | 118 | 0.77 | 0.96 | 23 | J2T |
| 3 | 839 | 0.77 | 0.80 | 95 | empty |
| 4 | 121 | 0.76 | 0.95 | 22 | J2T |
| 5 | 450 | 0.69 | 0.80 | 69 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1457 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1371 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 956 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 939 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 277 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4BO7 · Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas… · the same entry in another collection · chain A against A, 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 0.95
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 4BO7 · PDBe 4BO7 · UniProt O54438
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