Research workbench
Phosphopantetheine adenylyltransferase (coad) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINO) ETHYL)BENZYL)PIPERIDINE-1-carboxylate
Analyse Phosphopantetheine adenylyltransferase (coad) in complex with methyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6CHP
- Type
- protein
- Length
- 318 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
- F0Y, SO4
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 158 | 48% helix, 18% strand | P0A6I6 |
| B | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 160 | 46% helix, 18% strand | P0A6I6 |
Ligands and binding sites
- F0Y · methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 3 copies · chains A, 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 | 401 | 0.65 | 0.79 | 46 | F0Y, SO4 |
| 2 | 360 | 0.63 | 0.78 | 46 | F0Y, SO4 |
Interfaces
1 interface between chains.
- A–B · 1243 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6CHP · Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl… · 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 A 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 6CHP · PDBe 6CHP · UniProt P0A6I6
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