MolNFT v1 · #164090 · protein
Crystal structure of sla reductase yihu from E. COLI in complex with NADH
6SMZ · 3-sulfolactaldehyde reductase: “Crystal structure of sla reductase yihu from E. COLI in complex with NADH”. X-ray diffraction, 1 ligand (NAD), 10 pockets (best druggability 0.83). MolNFT v1 #164090 on GenesisL1: 3D structure…
- PDB
- 6SMZ
- Type
- protein
- Length
- 1,178 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-sulfolactaldehyde reductase
- EC
- 1.1.1.373
- UniProt
- P0A9V8
- Ligands
- NAD
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-sulfolactaldehyde reductase (EC 1.1.1.373) | protein | 294 | 52% helix, 13% strand | P0A9V8 |
| C, D | 3-sulfolactaldehyde reductase (EC 1.1.1.373) | protein | 295 | 52% helix, 13% strand | P0A9V8 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 527 | 0.83 | 0.89 | 70 | empty |
| 2 | 470 | 0.68 | 0.79 | 38 | NAD |
| 3 | 428 | 0.68 | 0.80 | 42 | NAD |
| 4 | 462 | 0.68 | 0.79 | 49 | NAD |
| 5 | 497 | 0.66 | 0.77 | 44 | NAD |
Interfaces
6 interfaces between chains.
- A–B · 4207 Ų buried · 32 hydrogen bonds · protein-protein
- C–D · 4125 Ų buried · 32 hydrogen bonds · protein-protein
- A–D · 737 Ų buried · 11 hydrogen bonds · protein-protein
- C–B · 733 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 166 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6SMZ · Crystal structure of SLA Reductase YihU from E. Coli in complex with NADH · the same entry in another collection · chain A against A, TM-score 1.00
- P0A9V8 · AlphaFold monomer V2.0 prediction for 3-sulfolactaldehyde reductase (P0A9V8) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P0A9V8
- Elsewhere: RCSB PDB 6SMZ · PDBe 6SMZ · UniProt P0A9V8
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