MolNFT v1 · #69119 · protein
The structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from mycobacterium tuberculosis complexed with phenylalanine and tryptophan
3KGF · Probable 3-deoxy-D-arabino-heptulosonate 7-phosphate…: “The structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from mycobacterium tuberculosis…”. X-ray diffraction, 6 ligands (PHE, TRP, MN), 11 pockets (best…
- PDB
- 3KGF
- Type
- protein
- Length
- 906 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase arog
- EC
- 2.5.1.54
- UniProt
- O53512
- Ligands
- PHE, TRP, MN, PO4, CL, SO4
- Pockets
- 11 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase arog (EC 2.5.1.54) | protein | 452 | 44% helix, 15% strand | O53512 |
| B | Probable 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase arog (EC 2.5.1.54) | protein | 454 | 43% helix, 15% strand | O53512 |
Ligands and binding sites
- PHE · Phenylalanine · ligand · 3 copies · chains A, B
- TRP · Tryptophan · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains B
- GOL · Glycerol · additive · 16 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 958 | 0.77 | 0.79 | 83 | TRP, GOL |
| 2 | 109 | 0.72 | 0.93 | 21 | PHE |
| 3 | 412 | 0.68 | 0.80 | 52 | PHE, GOL |
| 4 | 303 | 0.61 | 0.79 | 38 | PO4, GOL |
| 5 | 395 | 0.60 | 0.76 | 45 | empty |
Interfaces
1 interface between chains.
- A–B · 1883 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3KGF · The structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium… · 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 3KGF · PDBe 3KGF · UniProt O53512
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