MolNFT v1 · #120748 · protein
Human aldose reductase in complex with NADP+ and WY14643 in space group P212121
5HA7: “Human aldose reductase in complex with NADP+ and WY14643 in space group P212121”. X-ray diffraction, 3 ligands (NAP, WY1, SO4), 5 pockets (best druggability 0.84). MolNFT v1 #120748 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5HA7
- Type
- protein
- Length
- 632 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldose reductase
- EC
- 1.1.1.21
- UniProt
- P15121
- Ligands
- NAP, WY1, SO4
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldose reductase (EC 1.1.1.21) | protein | 316 | 39% helix, 15% strand | P15121 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- WY1 · 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1120 | 0.84 | 0.85 | 135 | NAP, WY1 |
| 2 | 67 | 0.33 | 0.76 | 13 | empty |
| 3 | 54 | 0.31 | 0.76 | 20 | empty |
| 4 | 62 | 0.31 | 0.75 | 11 | empty |
| 5 | 59 | 0.29 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 671 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5HA7 · Human Aldose Reductase in Complex with NADP+ and WY14643 in Space Group P212121 · the same entry in another collection · chain A against A, TM-score 1.00
- P15121 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member B1 (P15121) · a predicted model of the same protein · chain A 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 P15121
- Elsewhere: RCSB PDB 5HA7 · PDBe 5HA7 · UniProt P15121
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