Research workbench
Crystal structure of E. COLI fabi bound to the thiocarbamoylated benzodiazaborine inhibitor 35B.
Analyse Crystal structure of E. COLI fabi bound to the thiocarbamoylated… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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