MolNFT v1 · #15365 · protein
Crystal structure of pantothenate synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate, different occupancies of pantoyl adenylate
1N2I: “Crystal structure of pantothenate synthetase from M. tuberculosis in complex with a reaction intermediate…”. X-ray diffraction, 2 ligands (PAJ, SO4), 5 pockets (best druggability 0.83). MolNFT v1 #15365 on GenesisL1: 3D structure…
- PDB
- 1N2I
- Type
- protein
- Length
- 573 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
- PAJ, SO4
- Pockets
- 5 · 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 | 286 | 43% helix, 22% strand | P0A5R0 |
| B | Pantothenate synthetase (EC 6.3.2.1) | protein | 287 | 42% helix, 23% strand | P0A5R0 |
Ligands and binding sites
- PAJ · Pantoyl adenylate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- EOH · Ethanol · additive · 5 copies · chains B, A
- GOL · Glycerol · additive · 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 | 561 | 0.83 | 0.88 | 59 | SO4, PAJ |
| 2 | 597 | 0.81 | 0.87 | 57 | PAJ |
| 3 | 333 | 0.62 | 0.79 | 33 | empty |
| 4 | 68 | 0.35 | 0.76 | 18 | empty |
| 5 | 71 | 0.32 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1210 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 1N2I · Crystal Structure of Pantothenate Synthetase from M. tuberculosis in complex with a… · 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 1N2I · PDBe 1N2I · UniProt P0A5R0
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