MolNFT v1 · #164906 · protein
Human aldose reductase mutant L301A in complex with a ligand with an idd structure ({5-fluoro-2-[(3-NITROBENZYL)CARBAMOYL]PHENOXY}ACETIC acid)
6TD8 · Aldo-keto reductase family 1 member B1: “Human aldose reductase mutant L301A in complex with a ligand with an idd structure…”. X-ray diffraction, 2 ligands (30L, NAP), 2 pockets (best druggability 0.74). MolNFT v1 #164906 on…
- PDB
- 6TD8
- 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 B1
- EC
- 1.1.1.300, 1.1.1.372, 1.1.1.54, 1.1.1.21
- UniProt
- P15121
- Ligands
- 30L, NAP
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member B1 (EC 1.1.1.300, 1.1.1.372, 1.1.1.54, 1.1.1.21) | protein | 316 | 39% helix, 15% strand | P15121 |
Ligands and binding sites
- 30L · {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- CIT · Citric acid · additive · chains A
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 | 298 | 0.74 | 0.87 | 45 | 30L, NAP |
| 2 | 52 | 0.33 | 0.77 | 13 | empty |
Compared structures
- 6TD8 · Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure… · 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 6TD8 · PDBe 6TD8 · UniProt P15121
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