MolNFT v1 · #8250 · protein
Aflatoxin aldehyde reductase (AKR7A1) from rat liver
1GVE · Aflatoxin B1 aldehyde reductase member 3: “Aflatoxin aldehyde reductase (AKR7A1) from rat liver”. X-ray diffraction, 1 ligand (NAP), 6 pockets (best druggability 0.79). MolNFT v1 #8250 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1GVE
- Type
- protein
- Length
- 625 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aflatoxin B1 aldehyde reductase member 3
- EC
- 1.-.-.-
- UniProt
- P38918
- Ligands
- NAP
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aflatoxin B1 aldehyde reductase member 3 (EC 1.-.-.-) | protein | 324 | 47% helix, 15% strand | P38918 |
| B | Aflatoxin B1 aldehyde reductase member 3 (EC 1.-.-.-) | protein | 301 | 49% helix, 16% strand | P38918 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- GOL · Glycerol · additive · 12 copies · chains A, B
- CIT · Citric acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.79 | 0.89 | 47 | NAP, CIT |
| 2 | 202 | 0.61 | 0.82 | 22 | empty |
| 3 | 298 | 0.61 | 0.79 | 42 | empty |
| 4 | 95 | 0.42 | 0.78 | 23 | GOL |
| 5 | 78 | 0.41 | 0.79 | 20 | GOL |
Interfaces
1 interface between chains.
- A–B · 1012 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1GVE · Aflatoxin aldehyde reductase (AKR7A1) from Rat Liver · the same entry in another collection · chain B against B, TM-score 1.00
- P38918 · AlphaFold monomer V2.0 prediction for aflatoxin B1 aldehyde reductase member 3 (P38918) · a predicted model of the same protein · 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 P38918
- Elsewhere: RCSB PDB 1GVE · PDBe 1GVE · UniProt P38918
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