MolNFT v1 · #73957 · protein
Crystal structure of enoyl-acp reductases I (fabi) from B. subtilis (complex with NAD and inh)
3OIG · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of enoyl-acp reductases I (fabi) from B. subtilis (complex with NAD and inh)”. X-ray diffraction, 2 ligands (NAD, IMJ), 2 pockets (best druggability 0.79). MolNFT v1…
- PDB
- 3OIG
- Type
- protein
- Length
- 260 residues
- Chains
- 1
- 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
- P54616
- Ligands
- NAD, IMJ
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 49% helix, 15% strand | P54616 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- IMJ · (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 609 | 0.79 | 0.84 | 48 | NAD, IMJ |
| 2 | 62 | 0.39 | 0.80 | 21 | empty |
Compared structures
- 3OIG · Crystal Structure of Enoyl-ACP Reductases I (FabI) from B. subtilis (complex with NAD and… · the same entry in another collection · chain A against A, TM-score 1.00
- P54616 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P54616
- Elsewhere: RCSB PDB 3OIG · PDBe 3OIG · UniProt P54616
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