MolNFT v1 · #143699 · protein
Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with 2-methyl-1H-BENZO[D]IMIDAZOL-4-ol
6B7A: “Crystal structure of E.COLI phosphopantetheine adenylyltransferase (PPAT/COAD) in complex with…”. X-ray diffraction, 4 ligands (CWM, POP, SO4), 2 pockets (best druggability 0.65). MolNFT v1 #143699 on GenesisL1: 3D structure…
- PDB
- 6B7A
- 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
- CWM, POP, SO4, CL
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 159 | 48% helix, 18% strand | P0A6I6 |
Ligands and binding sites
- CWM · 2-methyl-1H-benzimidazol-7-ol · ligand · 2 copies · chains A, B
- POP · Pyrophosphate 2- · ligand · chains B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- CL · Chloride ion · ion · chains A
- PEG · Di(hydroxyethyl)ether · 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 | 310 | 0.65 | 0.81 | 42 | CWM, PEG, POP |
| 2 | 294 | 0.62 | 0.80 | 39 | SO4, PEG |
Interfaces
1 interface between chains.
- A–B · 1174 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6B7A · 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 0.98
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 6B7A · PDBe 6B7A · UniProt P0A6I6
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