MolNFT v1 · #33473 · protein
Crystal structure of human aflatoxin B1 aldehyde reductase member 3
2CLP: “Crystal structure of human aflatoxin B1 aldehyde reductase member 3”. X-ray diffraction, 2 ligands (NDP, CA), 20 pockets (best druggability 0.86). MolNFT v1 #33473 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2CLP
- Type
- protein
- Length
- 3,552 residues
- Chains
- 11
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aflatoxin B1 aldehyde reductase member 3
- UniProt
- O95154
- Ligands
- NDP, CA
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, J, K | Aflatoxin B1 aldehyde reductase member 3 | protein | 323 | 50% helix, 15% strand | O95154 |
| I | Aflatoxin B1 aldehyde reductase member 3 | protein | 322 | 50% helix, 15% strand | O95154 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 11 copies · chains A, B, C, D, E, F, G, H, I, J, K
- CA · Calcium ion · metal · 4 copies · chains A, C, E, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1143 | 0.86 | 0.87 | 109 | NDP |
| 2 | 1125 | 0.86 | 0.87 | 110 | NDP |
| 3 | 452 | 0.79 | 0.87 | 54 | NDP |
| 4 | 436 | 0.78 | 0.86 | 54 | NDP |
| 5 | 493 | 0.78 | 0.85 | 55 | NDP |
Interfaces
12 interfaces between chains.
- B–E · 929 Ų buried · 6 hydrogen bonds · protein-protein
- G–H · 907 Ų buried · 8 hydrogen bonds · protein-protein
- H–I · 901 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 885 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 881 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2CLP · Crystal structure of human aflatoxin B1 aldehyde reductase member 3 · the same entry in another collection · chain K against K, TM-score 1.00
- O95154 · AlphaFold monomer V2.0 prediction for aflatoxin B1 aldehyde reductase member 3 (O95154) · a predicted model of the same protein · chain E 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 O95154
- Elsewhere: RCSB PDB 2CLP · PDBe 2CLP · UniProt O95154
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