MolNFT v1 · #87102 · protein
Crystal structure of mycobacterium tuberculosis shikimate kinase in complex with ADP and a shikimic acid derivative.
4BQS: “Crystal structure of mycobacterium tuberculosis shikimate kinase in complex with ADP and a shikimic acid…”. X-ray diffraction, 2 ligands (ADP, K2Q), 4 pockets (best druggability 0.71). MolNFT v1 #87102 on GenesisL1: 3D structure…
- PDB
- 4BQS
- Type
- protein
- Length
- 507 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Shikimate kinase
- EC
- 2.7.1.71
- UniProt
- P0A4Z2
- Ligands
- ADP, K2Q
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Shikimate kinase (EC 2.7.1.71) | protein | 169 | 56% helix, 11% strand | P0A4Z2 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 3 copies · chains A, B, C
- K2Q · (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z),7-diene-8-carboxylic acid · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 509 | 0.71 | 0.80 | 56 | K2Q |
| 2 | 293 | 0.65 | 0.81 | 37 | ADP, K2Q |
| 3 | 298 | 0.64 | 0.80 | 40 | ADP, K2Q |
| 4 | 267 | 0.57 | 0.78 | 41 | empty |
Interfaces
2 interfaces between chains.
- A–B · 662 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 283 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4BQS · Crystal structure of Mycobacterium tuberculosis shikimate kinase in complex with ADP and… · 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 P0A4Z2
- Elsewhere: RCSB PDB 4BQS · PDBe 4BQS · UniProt P0A4Z2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.