MolNFT v1 · #22398 · protein
Crystal structure of human aldose reductase complexed with NADP and IDD552 at pH 5
1T40: “Crystal structure of human aldose reductase complexed with NADP and IDD552 at pH 5”. X-ray diffraction, 2 ligands (NAP, ID5), 3 pockets (best druggability 0.75). MolNFT v1 #22398 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1T40
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldose reductase
- EC
- 1.1.1.21
- UniProt
- P15121
- Ligands
- NAP, ID5
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 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 · chains A
- ID5 · [5-fluoro-2-({[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]amino}carbonyl)phenoxy]acetic acid · ligand · chains A
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 | 339 | 0.75 | 0.86 | 47 | NAP, ID5 |
| 2 | 70 | 0.46 | 0.83 | 20 | empty |
| 3 | 58 | 0.31 | 0.76 | 20 | empty |
Compared structures
- 1T40 · Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5 · 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 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 P15121
- Elsewhere: RCSB PDB 1T40 · PDBe 1T40 · UniProt P15121
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