MolNFT v1 · #190794 · protein
Crystal structure of mycobacterium abscessus phosphopantetheine adenylyltransferase in complex with compound 20
7YY2: “Crystal structure of mycobacterium abscessus phosphopantetheine adenylyltransferase in complex with compound…”. X-ray diffraction, 1 ligand (EP8), 6 pockets (best druggability 0.69). MolNFT v1 #190794 on GenesisL1: 3D structure…
- PDB
- 7YY2
- Type
- protein
- Length
- 466 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphopantetheine adenylyltransferase
- EC
- 2.7.7.3
- UniProt
- B1MDL6
- Ligands
- EP8
- Pockets
- 6 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 157 | 46% helix, 20% strand | B1MDL6 |
| B | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 155 | 46% helix, 20% strand | B1MDL6 |
| C | Phosphopantetheine adenylyltransferase (EC 2.7.7.3) | protein | 154 | 46% helix, 20% strand | B1MDL6 |
Ligands and binding sites
- EP8 · 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 444 | 0.69 | 0.80 | 48 | EP8 |
| 2 | 470 | 0.68 | 0.79 | 52 | EP8 |
| 3 | 398 | 0.66 | 0.79 | 40 | EP8 |
| 4 | 63 | 0.33 | 0.76 | 12 | empty |
| 5 | 65 | 0.31 | 0.75 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–C · 600 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 593 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 571 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7YY2 · Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in… · the same entry in another collection · chain A against A, TM-score 1.00
- B1MDL6 · AlphaFold monomer V2.0 prediction for phosphopantetheine adenylyltransferase (B1MDL6) · a predicted model of the same protein · chain C 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 B1MDL6
- Elsewhere: RCSB PDB 7YY2 · PDBe 7YY2 · UniProt B1MDL6
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