MolNFT v1 · #159906 · protein
The structure of condensation and adenylation domains of teixobactin- producing nonribosomal peptide synthetase TXO1 serine module in complex with mg and AMP
6P4U: “The structure of condensation and adenylation domains of teixobactin- producing nonribosomal peptide…”. X-ray diffraction, 4 ligands (AMP, MG, SO4), 9 pockets (best druggability 0.70). MolNFT v1 #159906 on GenesisL1: 3D structure…
- PDB
- 6P4U
- Type
- protein
- Length
- 843 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TXO1
- UniProt
- A0A0B5GUD2
- Ligands
- AMP, MG, SO4, CL
- Pockets
- 9 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TXO1 | protein | 843 | 38% helix, 23% strand | A0A0B5GUD2 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · 17 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
- FMT · Formic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 520 | 0.70 | 0.80 | 60 | empty |
| 2 | 259 | 0.66 | 0.83 | 36 | empty |
| 3 | 500 | 0.66 | 0.77 | 65 | AMP, MG, SO4, GOL, FMT |
| 4 | 243 | 0.48 | 0.74 | 47 | empty |
| 5 | 154 | 0.44 | 0.76 | 36 | empty |
Compared structures
- 6P4U · The structure of condensation and adenylation domains of teixobactin-producing… · 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 A0A0B5GUD2
- Elsewhere: RCSB PDB 6P4U · PDBe 6P4U · UniProt A0A0B5GUD2
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