MolNFT v1 · #90806 · protein
Crystal structure of clostridium acetobutulicum trans-2-enoyl-CoA reductase in complex with NADH
4EUE · Putative reductase CA_C0462: “Crystal structure of clostridium acetobutulicum trans-2-enoyl-CoA reductase in complex with NADH”. X-ray diffraction, 2 ligands (NAI, NA), 2 pockets (best druggability 0.82). MolNFT v1 #90806 on…
- PDB
- 4EUE
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative reductase CA_C0462
- EC
- 1.3.1.-
- UniProt
- Q97LU2
- Ligands
- NAI, NA
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative reductase CA_C0462 (EC 1.3.1.-) | protein | 398 | 43% helix, 17% strand | Q97LU2 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · chains A
- NA · Sodium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 914 | 0.82 | 0.84 | 90 | NAI, NA |
| 2 | 123 | 0.50 | 0.80 | 20 | empty |
Modifications
Observed in the structure: 7 modified (engineered).
Compared structures
- 4EUE · Crystal structure of Clostridium acetobutulicum trans-2-enoyl-CoA reductase in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q97LU2 · AlphaFold monomer V2.0 prediction for trans-2-enoyl-CoA reductase [NADH] (Q97LU2) · a predicted model of the same protein · chain A 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 Q97LU2
- Elsewhere: RCSB PDB 4EUE · PDBe 4EUE · UniProt Q97LU2
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