MolNFT v1 · #46135 · protein
Human aldose reductase complexed with novel NAPHTHO[1,2- D]ISOTHIAZOLE acetic acid derivative (3)
2NVC: “Human aldose reductase complexed with novel NAPHTHO[1,2- D]ISOTHIAZOLE acetic acid derivative (3)”. X-ray diffraction, 2 ligands (NAP, ITA), 1 pocket (best druggability 0.70). MolNFT v1 #46135 on GenesisL1: 3D structure, binding…
- PDB
- 2NVC
- Type
- protein
- Length
- 315 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, ITA
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldose reductase (EC 1.1.1.21) | protein | 315 | 40% helix, 15% strand | P15121 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- ITA · {4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1H)-yl}acetic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.70 | 0.83 | 50 | NAP, ITA |
Compared structures
- 2NVC · Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid… · 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 2NVC · PDBe 2NVC · UniProt P15121
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