MolNFT v1 · #57694 · protein
Crystal structure of aldose reductase A1-R complexed with NADP
3AFN · Carbonyl reductase: “Crystal structure of aldose reductase A1-R complexed with NADP”. X-ray diffraction, 1 ligand (NAP), 6 pockets (best druggability 0.87). MolNFT v1 #57694 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3AFN
- Type
- protein
- Length
- 1,028 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonyl reductase
- EC
- 1.1.1.126
- UniProt
- D6RU56
- Ligands
- NAP
- Pockets
- 6 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A, C, D | Carbonyl reductase (EC 1.1.1.126) | protein | 257 | 51% helix, 16% strand | D6RU56 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains B, A, C, D
- TBU · Tertiary-butyl alcohol · additive · 4 copies · chains B, D, A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.87 | 0.89 | 97 | NAP |
| 2 | 1019 | 0.79 | 0.80 | 87 | NAP |
| 3 | 341 | 0.73 | 0.85 | 52 | NAP |
| 4 | 348 | 0.69 | 0.82 | 38 | NAP |
| 5 | 149 | 0.43 | 0.74 | 27 | empty |
Interfaces
6 interfaces between chains.
- A–C · 1610 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 1607 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1546 Ų buried · 21 hydrogen bonds · protein-protein
- B–A · 1535 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 79 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3AFN · Crystal structure of aldose reductase A1-R complexed with NADP · the same entry in another collection · chain B against B, 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 D6RU56
- Elsewhere: RCSB PDB 3AFN · PDBe 3AFN · UniProt D6RU56
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