MolNFT v1 · #84055 · protein
Crystal structure of phosphopantetheine ADENYLYLTRANSFERASE/PPAT from pseudomonas aeruginosa with CoA
3X1M: “Crystal structure of phosphopantetheine ADENYLYLTRANSFERASE/PPAT from pseudomonas aeruginosa with CoA”. X-ray diffraction, 1 ligand (COA), 3 pockets (best druggability 0.79). MolNFT v1 #84055 on GenesisL1: 3D structure, binding…
- PDB
- 3X1M
- 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
- COA
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 158 | 44% helix, 18% strand | A3LHH1 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 3 copies · chains A, C, B
- DMS · Dimethyl sulfoxide · additive · 7 copies · chains A, B, C
- ACT · Acetate ion · additive · 5 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A
- FMT · Formic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.79 | 0.83 | 63 | COA, ACT |
| 2 | 731 | 0.77 | 0.81 | 61 | COA |
| 3 | 581 | 0.76 | 0.83 | 56 | COA |
Interfaces
3 interfaces between chains.
- B–C · 725 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 722 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 705 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3X1M · Crystal structure of Phosphopantetheine adenylyltransferase/PPAT from Pseudomonas… · 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 3X1M · PDBe 3X1M · UniProt A3LHH1
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