MolNFT v1 · #71625 · protein
Structure of a-type ketoreductases from modular polyketide synthase
3MJS · Amphb: “Structure of a-type ketoreductases from modular polyketide synthase”. X-ray diffraction, 3 ligands (MLT, NDP, LMR), 12 pockets (best druggability 0.75). MolNFT v1 #71625 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3MJS
- Type
- protein
- Length
- 951 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amphb
- EC
- 1.1.1.100
- UniProt
- Q93NW7
- Ligands
- MLT, NDP, LMR
- Pockets
- 12 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amphb (EC 1.1.1.100) | protein | 476 | 43% helix, 21% strand | Q93NW7 |
| B | Amphb (EC 1.1.1.100) | protein | 475 | 44% helix, 22% strand | Q93NW7 |
Ligands and binding sites
- MLT · D-malate · ligand · 3 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- LMR · (2S)-2-hydroxybutanedioic acid · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.75 | 0.78 | 141 | empty |
| 2 | 406 | 0.74 | 0.84 | 51 | NDP, LMR |
| 3 | 419 | 0.74 | 0.84 | 52 | NDP, MLT |
| 4 | 277 | 0.67 | 0.83 | 44 | empty |
| 5 | 57 | 0.58 | 0.91 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 504 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3MJS · Structure of A-type Ketoreductases from Modular Polyketide Synthase · 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 Q93NW7
- Elsewhere: RCSB PDB 3MJS · PDBe 3MJS · UniProt Q93NW7
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