MolNFT v1 · #143700 · protein
Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with 5-methoxy-2-methyl-1H-indole
6B7B: “Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with…”. X-ray diffraction, 3 ligands (CWJ, POP, SO4), 2 pockets (best druggability 0.68). MolNFT v1 #143700 on GenesisL1: 3D structure…
- PDB
- 6B7B
- Type
- protein
- Length
- 315 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
- CWJ, POP, SO4
- Pockets
- 2 · best druggability 0.68
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 | 157 | 48% helix, 18% strand | P0A6I6 |
| B | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 158 | 48% helix, 18% strand | P0A6I6 |
Ligands and binding sites
- CWJ · 5-methoxy-2-methyl-1H-indole · ligand · 2 copies · chains A, B
- POP · Pyrophosphate 2- · ligand · chains B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 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 | 379 | 0.68 | 0.81 | 43 | CWJ, POP |
| 2 | 312 | 0.63 | 0.79 | 39 | CWJ, SO4, DMS |
Interfaces
1 interface between chains.
- A–B · 1161 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6B7B · Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex… · 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 6B7B · PDBe 6B7B · UniProt P0A6I6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.