MolNFT v1 · #107357 · protein
The crystal structure of the terminal R domain from the myxalamid pks- nrps biosynthetic pathway
4U7W · Mxaa: “The crystal structure of the terminal R domain from the myxalamid pks- nrps biosynthetic pathway”. X-ray diffraction, 1 ligand (NDP), 7 pockets (best druggability 0.86). MolNFT v1 #107357 on GenesisL1: 3D structure, binding…
- PDB
- 4U7W
- Type
- protein
- Length
- 784 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mxaa
- UniProt
- Q93TX2
- Ligands
- NDP
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mxaa | protein | 390 | 45% helix, 13% strand | Q93TX2 |
| B | Mxaa | protein | 394 | 45% helix, 13% strand | Q93TX2 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1105 | 0.86 | 0.87 | 93 | NDP |
| 2 | 1120 | 0.86 | 0.86 | 87 | NDP |
| 3 | 107 | 0.41 | 0.76 | 24 | empty |
| 4 | 95 | 0.40 | 0.77 | 24 | empty |
| 5 | 69 | 0.36 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 700 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 4U7W · The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic… · 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 Q93TX2
- Elsewhere: RCSB PDB 4U7W · PDBe 4U7W · UniProt Q93TX2
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