Research workbench
Crystal structure of pantothenate synthetase in complex with 2-(5- methoxy-2-(morpholinosulfonylcarbamoyl)-1H-indol-1-YL)ACETIC acid
Analyse Crystal structure of pantothenate synthetase in complex with 2-(5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4MUG
- Type
- protein
- Length
- 561 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
- 2DK
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate synthetase (EC 6.3.2.1) | protein | 287 | 41% helix, 22% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 274 | 42% helix, 24% strand | P0A5R0 |
Ligands and binding sites
- 2DK · {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- EOH · Ethanol · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 519 | 0.83 | 0.89 | 57 | 2DK, GOL |
| 2 | 460 | 0.78 | 0.86 | 54 | 2DK, EDO |
| 3 | 349 | 0.64 | 0.79 | 34 | EOH |
| 4 | 65 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1217 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4MUG · 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 4MUG · PDBe 4MUG · UniProt P0A5R0
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