MolNFT v1 · #67773 · protein
Crystal structure of pantothenate synthetase in complex with 2-(5- methoxy-2-(5-methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid
3IUE: “Crystal structure of pantothenate synthetase in complex with 2-(5…”. X-ray diffraction, 1 ligand (FG3), 5 pockets (best druggability 0.83). MolNFT v1 #67773 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3IUE
- Type
- protein
- Length
- 566 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate synthetase
- EC
- 6.3.2.1
- UniProt
- P0A5R0
- Ligands
- FG3
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 288 | 41% helix, 23% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 278 | 41% helix, 24% strand | P0A5R0 |
Ligands and binding sites
- FG3 · (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid · ligand · 3 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- EOH · Ethanol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 564 | 0.83 | 0.89 | 64 | FG3, EDO |
| 2 | 590 | 0.79 | 0.85 | 58 | FG3, GOL |
| 3 | 328 | 0.64 | 0.80 | 30 | GOL |
| 4 | 69 | 0.32 | 0.75 | 14 | empty |
| 5 | 56 | 0.32 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1200 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3IUE · Crystal structure of pantothenate synthetase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
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 P0A5R0
- Elsewhere: RCSB PDB 3IUE · PDBe 3IUE · UniProt P0A5R0
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