MolNFT v1 · #120349 · protein
Crystal structure of acryloyl-CoA reductase acui in complex with NADPH
5GXE · Acrylyl-CoA reductase acui: “Crystal structure of acryloyl-CoA reductase acui in complex with NADPH”. X-ray diffraction, 1 ligand (NAP), 5 pockets (best druggability 0.76). MolNFT v1 #120349 on GenesisL1: 3D structure, binding sites…
- PDB
- 5GXE
- Type
- protein
- Length
- 662 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acrylyl-CoA reductase acui
- EC
- 1.3.1.84
- UniProt
- Q5LS56
- Ligands
- NAP
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acrylyl-CoA reductase acui (EC 1.3.1.84) | protein | 331 | 33% helix, 27% strand | Q5LS56 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 532 | 0.76 | 0.83 | 56 | NAP |
| 2 | 498 | 0.76 | 0.84 | 56 | NAP |
| 3 | 229 | 0.52 | 0.76 | 28 | empty |
| 4 | 177 | 0.48 | 0.76 | 20 | empty |
| 5 | 52 | 0.29 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1024 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 5GXE · Crystal structure of Acryloyl-CoA reductase AcuI in complex with NADPH · the same entry in another collection · chain A against A, TM-score 1.00
- Q5LS56 · AlphaFold monomer V2.0 prediction for acrylyl-CoA reductase acui (Q5LS56) · 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 Q5LS56
- Elsewhere: RCSB PDB 5GXE · PDBe 5GXE · UniProt Q5LS56
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