MolNFT v1 · #115321 · protein
Crystal structure of E. COLI fabi bound to the thiocarbamoylated benzodiazaborine inhibitor 35B.
5CG2 · Enoyl-[acyl-carrier-protein] reductase [NADH] fabi: “Crystal structure of E. COLI fabi bound to the thiocarbamoylated benzodiazaborine inhibitor 35B.”. X-ray diffraction, 2 ligands (NAD, CJ3), 3 pockets (best druggability 0.57).…
- PDB
- 5CG2
- Type
- protein
- Length
- 478 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH] fabi
- EC
- 1.3.1.9
- UniProt
- P0AEK4
- Ligands
- NAD, CJ3
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 239 | 46% helix, 18% strand | P0AEK4 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 239 | 48% helix, 18% strand | P0AEK4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- CJ3 · 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 319 | 0.57 | 0.76 | 35 | NAD, CJ3 |
| 2 | 299 | 0.56 | 0.76 | 35 | NAD, CJ3 |
| 3 | 98 | 0.38 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1706 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 5CG2 · Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine… · the same entry in another collection · chain A against A, TM-score 1.00
- P0AEK4 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P0AEK4
- Elsewhere: RCSB PDB 5CG2 · PDBe 5CG2 · UniProt P0AEK4
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