MolNFT v1 · #103053 · protein
Crystal structure of mycobacterium tuberculosis shikimate dehydrogenase
4P4N · Shikimate 5-dehydrogenase aroe (5-dehydroshikimate…: “Crystal structure of mycobacterium tuberculosis shikimate dehydrogenase”. X-ray diffraction, 1 ligand (SO4), 9 pockets (best druggability 0.74). MolNFT v1 #103053 on GenesisL1…
- PDB
- 4P4N
- Type
- protein
- Length
- 788 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Shikimate 5-dehydrogenase aroe (5-dehydroshikimate reductase)
- EC
- 1.1.1.25
- UniProt
- P95001
- Ligands
- SO4
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Shikimate 5-dehydrogenase aroe (5-dehydroshikimate reductase) (EC 1.1.1.25) | protein | 264 | 44% helix, 21% strand | P95001 |
| B | Shikimate 5-dehydrogenase aroe (5-dehydroshikimate reductase) (EC 1.1.1.25) | protein | 261 | 44% helix, 21% strand | P95001 |
| C | Shikimate 5-dehydrogenase aroe (5-dehydroshikimate reductase) (EC 1.1.1.25) | protein | 263 | 44% helix, 22% strand | P95001 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 740 | 0.74 | 0.79 | 73 | empty |
| 2 | 336 | 0.67 | 0.82 | 36 | empty |
| 3 | 345 | 0.66 | 0.80 | 40 | empty |
| 4 | 336 | 0.65 | 0.80 | 31 | empty |
| 5 | 144 | 0.45 | 0.77 | 26 | empty |
Interfaces
3 interfaces between chains.
- A–B · 333 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 158 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 49 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4P4N · Crystal Structure of Mycobacterium tuberculosis Shikimate Dehydrogenase · 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 P95001
- Elsewhere: RCSB PDB 4P4N · PDBe 4P4N · UniProt P95001
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