MolNFT v1 · #71612 · protein
Structure of a-type ketoreductases from modular polyketide synthase
3MJE · Amphb: “Structure of a-type ketoreductases from modular polyketide synthase”. X-ray diffraction, 1 ligand (NDP), 11 pockets (best druggability 0.72). MolNFT v1 #71612 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3MJE
- Type
- protein
- Length
- 938 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
- NDP
- Pockets
- 11 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amphb (EC 1.1.1.100) | protein | 470 | 42% helix, 22% strand | Q93NW7 |
| B | Amphb (EC 1.1.1.100) | protein | 468 | 43% helix, 22% strand | Q93NW7 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 193 | 0.72 | 0.89 | 35 | empty |
| 2 | 415 | 0.71 | 0.82 | 53 | NDP |
| 3 | 220 | 0.70 | 0.87 | 34 | empty |
| 4 | 415 | 0.69 | 0.81 | 51 | NDP |
| 5 | 515 | 0.68 | 0.79 | 79 | empty |
Interfaces
1 interface between chains.
- A–B · 491 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3MJE · 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 3MJE · PDBe 3MJE · UniProt Q93NW7
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