MolNFT v1 · #125757 · protein
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK181
5LIK · Aldo-keto reductase family 1 member B10: “Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK181”. X-ray diffraction, 2 ligands (NAP, W8X), 3 pockets (best druggability 0.75). MolNFT v1 #125757 on GenesisL1…
- PDB
- 5LIK
- 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
- NAP, W8X
- Pockets
- 3 · best druggability 0.75
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
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X
- W8X · {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid · 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
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 505 | 0.75 | 0.83 | 54 | NAP, W8X |
| 2 | 73 | 0.43 | 0.81 | 18 | empty |
| 3 | 63 | 0.33 | 0.76 | 25 | empty |
Modifications
Observed in the structure: 14 modified (methylation).
Compared structures
- 5LIK · Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK181 · 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 5LIK · PDBe 5LIK · UniProt O60218
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