MolNFT v1 · #125768 · protein
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319
5LIW · Aldo-keto reductase family 1 member B10: “Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319”. X-ray diffraction, 2 ligands (1WX, NAP), 2 pockets (best druggability 0.78). MolNFT v1 #125768 on GenesisL1…
- PDB
- 5LIW
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member B10
- EC
- 1.1.1.-
- UniProt
- O60218
- Ligands
- 1WX, NAP
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Aldo-keto reductase family 1 member B10 (EC 1.1.1.-) | protein | 316 | 36% helix, 16% strand | O60218 |
Ligands and binding sites
- 1WX · {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid · ligand · 2 copies · chains X
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X
- EDO · 1,2-ethanediol · additive · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 535 | 0.78 | 0.85 | 54 | NAP, 1WX |
| 2 | 68 | 0.43 | 0.82 | 18 | empty |
Modifications
Observed in the structure: 9 modified (methylation).
Compared structures
- 5LIW · Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319 · the same entry in another collection · chain X against X, TM-score 1.00
- O60218 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member B10 (O60218) · a predicted model of the same protein · chain X 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 O60218
- Elsewhere: RCSB PDB 5LIW · PDBe 5LIW · UniProt O60218
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