MolNFT v1 · #159858 · protein
The structure of condensation and adenylation domains of teixobactin- producing nonribosomal peptide synthetase TXO1 serine module in complex with mg
6P3I: “The structure of condensation and adenylation domains of teixobactin- producing nonribosomal peptide…”. X-ray diffraction, 2 ligands (MG, SO4), 9 pockets (best druggability 0.74). MolNFT v1 #159858 on GenesisL1: 3D structure…
- PDB
- 6P3I
- Type
- protein
- Length
- 830 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TXO1
- UniProt
- A0A0B5GUD2
- Ligands
- MG, SO4
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TXO1 | protein | 830 | 37% helix, 23% strand | A0A0B5GUD2 |
Ligands and binding sites
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · 16 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 920 | 0.74 | 0.78 | 94 | empty |
| 2 | 476 | 0.65 | 0.78 | 71 | MG, MES, SO4 |
| 3 | 135 | 0.59 | 0.84 | 31 | empty |
| 4 | 185 | 0.58 | 0.81 | 38 | empty |
| 5 | 55 | 0.51 | 0.87 | 18 | empty |
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 6P3I · 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 6P3I · PDBe 6P3I · UniProt A0A0B5GUD2
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