MolNFT v1 · #182911 · protein
Pptt PAP(COA) 9056 complex
7N8E · 4'-phosphopantetheinyl transferase pptt: “Pptt PAP(COA) 9056 complex”. X-ray diffraction, 3 ligands (COA, 0UD, MG), 2 pockets (best druggability 0.77). MolNFT v1 #182911 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7N8E
- Type
- protein
- Length
- 441 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4'-phosphopantetheinyl transferase pptt
- EC
- 2.7.8.7
- UniProt
- O33336
- Ligands
- COA, 0UD, MG
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4'-phosphopantetheinyl transferase pptt (EC 2.7.8.7) | protein | 220 | 30% helix, 31% strand | O33336 |
| B | 4'-phosphopantetheinyl transferase pptt (EC 2.7.8.7) | protein | 221 | 30% helix, 31% strand | O33336 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- 0UD · N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 6 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 968 | 0.77 | 0.80 | 101 | COA, MG, 0UD, DMS |
| 2 | 55 | 0.29 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 270 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 O33336
- Elsewhere: RCSB PDB 7N8E · PDBe 7N8E · UniProt O33336
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