MolNFT v1 · #84052 · protein
Crystal structure of phosphopantetheine adenylyltransferase (PPAT/COAD) with accoa from pseudomonas aeruginosa
3X1J: “Crystal structure of phosphopantetheine adenylyltransferase (PPAT/COAD) with accoa from pseudomonas aeruginosa”. X-ray diffraction, 2 ligands (ACO, PO4), 5 pockets (best druggability 0.79). MolNFT v1 #84052 on GenesisL1: 3D…
- PDB
- 3X1J
- Type
- protein
- Length
- 474 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphopantetheine adenylyltransferase
- EC
- 2.7.7.3
- UniProt
- A3LHH1
- Ligands
- ACO, PO4
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 158 | 43% helix, 18% strand | A3LHH1 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 3 copies · chains A, C, B
- PO4 · Phosphate ion · ion · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 8 copies · chains A, C, B
- GOL · Glycerol · additive · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 681 | 0.79 | 0.83 | 61 | ACO, DMS |
| 2 | 619 | 0.76 | 0.82 | 71 | ACO |
| 3 | 677 | 0.75 | 0.81 | 60 | ACO |
| 4 | 51 | 0.34 | 0.78 | 11 | empty |
| 5 | 56 | 0.32 | 0.76 | 16 | DMS |
Interfaces
3 interfaces between chains.
- A–B · 678 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 677 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 663 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3X1J · Crystal Structure of Phosphopantetheine adenylyltransferase (PPAT/CoaD) with AcCoA from… · 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 A3LHH1
- Elsewhere: RCSB PDB 3X1J · PDBe 3X1J · UniProt A3LHH1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.