MolNFT v1 · #108370 · protein
The crystal structure of the terminal R domain from the myxalamid pks- nrps biosynthetic pathway
4W4T · Mxaa: “The crystal structure of the terminal R domain from the myxalamid pks- nrps biosynthetic pathway”. X-ray diffraction, 6 pockets (best druggability 0.84). MolNFT v1 #108370 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4W4T
- Type
- protein
- Length
- 779 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mxaa
- UniProt
- Q93TX2
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mxaa | protein | 390 | 46% helix, 13% strand | Q93TX2 |
| B | Mxaa | protein | 389 | 45% helix, 13% strand | Q93TX2 |
Ligands and binding sites
- 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
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1107 | 0.84 | 0.85 | 86 | empty |
| 2 | 1109 | 0.84 | 0.84 | 88 | empty |
| 3 | 92 | 0.46 | 0.80 | 14 | empty |
| 4 | 112 | 0.41 | 0.76 | 25 | empty |
| 5 | 84 | 0.38 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 643 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 4W4T · 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 4W4T · PDBe 4W4T · UniProt Q93TX2
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