Research workbench
Crystal structure of pantothenate synthetase in complex with 2-(2-(5- acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol- 1-YL)ACETIC acid
Analyse Crystal structure of pantothenate synthetase in complex with 2-(2-(5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4MUH
- Type
- protein
- Length
- 560 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
- 2DN
- Pockets
- 4 · best druggability 0.84
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 | 286 | 42% helix, 22% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 274 | 41% helix, 24% strand | P0A5R0 |
Ligands and binding sites
- 2DN · [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid · ligand · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
- EOH · Ethanol · additive · 4 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 | 550 | 0.84 | 0.90 | 63 | 2DN, EDO |
| 2 | 534 | 0.76 | 0.83 | 56 | 2DN, EDO |
| 3 | 394 | 0.67 | 0.80 | 40 | EDO, EOH |
| 4 | 57 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1227 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 4MUH · 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 4MUH · PDBe 4MUH · UniProt P0A5R0
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