Research workbench
Phosphopantetheine adenylyltransferase (coad) in complex with (R)-3- (3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]TRIAZOLO[1,5- A]PYRIMIDIN-2-YL)AMINO)PROPANENITRILE
Analyse Phosphopantetheine adenylyltransferase (coad) in complex with (R)-3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6CHL
- Type
- protein
- Length
- 317 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphopantetheine adenylyltransferase
- EC
- 2.7.7.3
- UniProt
- P0A6I6
- Ligands
- EXJ, SO4
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 160 | 46% helix, 18% strand | P0A6I6 |
| B | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 157 | 50% helix, 18% strand | P0A6I6 |
Ligands and binding sites
- EXJ · (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl) amino]propanenitrile · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.63 | 0.79 | 38 | EXJ, SO4, DMS |
| 2 | 311 | 0.59 | 0.77 | 35 | EXJ, SO4 |
Interfaces
1 interface between chains.
- A–B · 1122 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6CHL · Phosphopantetheine adenylyltransferase (CoaD) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A6I6 · AlphaFold monomer V2.0 prediction for phosphopantetheine adenylyltransferase (P0A6I6) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P0A6I6
- Elsewhere: RCSB PDB 6CHL · PDBe 6CHL · UniProt P0A6I6
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