MolNFT v1 · #88738 · protein
Crystal structure of E. COLI fabi in complex with NAD and 5- bromo-2-(4-chloro-2-HYDROXYPHENOXY)BENZONITRILE
4D46 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of E. COLI fabi in complex with NAD and 5- bromo-2-(4-chloro-2-HYDROXYPHENOXY)BENZONITRILE”. X-ray diffraction, 2 ligands (NAD, J47), 3 pockets (best druggability…
- PDB
- 4D46
- Type
- protein
- Length
- 487 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- C6EFU4
- Ligands
- NAD, J47
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 238 | 47% helix, 18% strand | C6EFU4 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 249 | 46% helix, 17% strand | C6EFU4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- J47 · 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile · 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 | 608 | 0.79 | 0.84 | 57 | NAD, J47 |
| 2 | 287 | 0.56 | 0.76 | 31 | NAD, J47 |
| 3 | 111 | 0.41 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1715 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 4D46 · Crystal structure of E. coli FabI in complex with NAD and… · the same entry in another collection · chain A against A, TM-score 1.00
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 C6EFU4
- Elsewhere: RCSB PDB 4D46 · PDBe 4D46 · UniProt C6EFU4
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