MolNFT v1 · #110027 · protein
Crystal structure of aldo-keto reductase from polaromonas sp. JS666
4XK2 · ALDO/KETO reductase: “Crystal structure of aldo-keto reductase from polaromonas sp. JS666”. X-ray diffraction, 2 ligands (NA, CL), 9 pockets (best druggability 0.53). MolNFT v1 #110027 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4XK2
- Type
- protein
- Length
- 942 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALDO/KETO reductase
- UniProt
- Q124A1
- Ligands
- NA, CL
- Pockets
- 9 · best druggability 0.53
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALDO/KETO reductase | protein | 317 | 42% helix, 17% strand | Q124A1 |
| B | ALDO/KETO reductase | protein | 309 | 44% helix, 17% strand | Q124A1 |
| C | ALDO/KETO reductase | protein | 316 | 43% helix, 17% strand | Q124A1 |
Ligands and binding sites
- NA · Sodium ion · metal · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.53 | 0.77 | 35 | CL |
| 2 | 164 | 0.50 | 0.77 | 29 | CL |
| 3 | 157 | 0.47 | 0.77 | 30 | empty |
| 4 | 154 | 0.46 | 0.76 | 27 | empty |
| 5 | 123 | 0.42 | 0.76 | 22 | CL |
Interfaces
2 interfaces between chains.
- B–C · 420 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 176 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4XK2 · Crystal structure of aldo-keto reductase from Polaromonas sp. JS666 · the same entry in another collection · 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 Q124A1
- Elsewhere: RCSB PDB 4XK2 · PDBe 4XK2 · UniProt Q124A1
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