MolNFT v1 · #115470 · protein
Dahp synthase from mycobacterium tuberculosis, fully inhibited by tyrosine, phenylalanine, and tryptophan
5CKV · Phospho-2-dehydro-3-deoxyheptonate aldolase arog: “Dahp synthase from mycobacterium tuberculosis, fully inhibited by tyrosine, phenylalanine, and tryptophan”. X-ray diffraction, 6 ligands (TRP, PHE, TYR), 12 pockets (best…
- PDB
- 5CKV
- Type
- protein
- Length
- 905 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phospho-2-dehydro-3-deoxyheptonate aldolase arog
- EC
- 2.5.1.54
- UniProt
- O53512
- Ligands
- TRP, PHE, TYR, MN, SO4, CL
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phospho-2-dehydro-3-deoxyheptonate aldolase arog (EC 2.5.1.54) | protein | 451 | 43% helix, 15% strand | O53512 |
| B | Phospho-2-dehydro-3-deoxyheptonate aldolase arog (EC 2.5.1.54) | protein | 454 | 44% helix, 16% strand | O53512 |
Ligands and binding sites
- TRP · Tryptophan · ligand · 2 copies · chains A, B
- PHE · Phenylalanine · ligand · 2 copies · chains A, B
- TYR · Tyrosine · ligand · chains B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1126 | 0.77 | 0.79 | 84 | GOL, TRP |
| 2 | 119 | 0.75 | 0.94 | 19 | PHE |
| 3 | 243 | 0.68 | 0.84 | 38 | PHE |
| 4 | 155 | 0.62 | 0.85 | 27 | SO4 |
| 5 | 241 | 0.59 | 0.80 | 37 | CL, SO4 |
Interfaces
1 interface between chains.
- A–B · 1910 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 5CKV · DAHP synthase from Mycobacterium tuberculosis, fully inhibited by tyrosine… · the same entry in another collection · chain A against A, TM-score 1.00
- O53512 · AlphaFold monomer V2.0 prediction for phospho-2-dehydro-3-deoxyheptonate aldolase arog… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 O53512
- Elsewhere: RCSB PDB 5CKV · PDBe 5CKV · UniProt O53512
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.