MolNFT v1 · #32392 · protein
Structure of the aflatoxin aldehyde reductase in complex with NADPH
2BP1 · Aflatoxin B1 aldehyde reductase member 2: “Structure of the aflatoxin aldehyde reductase in complex with NADPH”. X-ray diffraction, 1 ligand (NDP), 11 pockets (best druggability 0.78). MolNFT v1 #32392 on GenesisL1: 3D structure…
- PDB
- 2BP1
- Type
- protein
- Length
- 1,286 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aflatoxin B1 aldehyde reductase member 2
- UniProt
- O43488
- Ligands
- NDP
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Aflatoxin B1 aldehyde reductase member 2 | protein | 323 | 49% helix, 15% strand | O43488 |
| B, C | Aflatoxin B1 aldehyde reductase member 2 | protein | 320 | 49% helix, 15% strand | O43488 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- FLC · Citrate anion · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.78 | 0.88 | 47 | NDP, FLC |
| 2 | 345 | 0.77 | 0.88 | 46 | NDP, FLC |
| 3 | 335 | 0.76 | 0.87 | 46 | NDP, FLC |
| 4 | 368 | 0.76 | 0.86 | 49 | NDP, FLC |
| 5 | 1033 | 0.74 | 0.77 | 89 | empty |
Interfaces
3 interfaces between chains.
- C–D · 889 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 889 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 234 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2BP1 · Structure of the aflatoxin aldehyde reductase in complex with NADPH · the same entry in another collection · chain D against D, TM-score 1.00
- O43488 · AlphaFold monomer V2.0 prediction for aflatoxin B1 aldehyde reductase member 2 (O43488) · a predicted model of the same protein · chain C 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 O43488
- Elsewhere: RCSB PDB 2BP1 · PDBe 2BP1 · UniProt O43488
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