MolNFT v1 · #145817 · protein
Mycobacterium tuberculosis transcriptional regulator
6CZ6 · Hth-type transcriptional regulator prpr: “Mycobacterium tuberculosis transcriptional regulator”. X-ray diffraction, 2 ligands (COA, SF4), 16 pockets (best druggability 0.85). MolNFT v1 #145817 on GenesisL1: 3D structure, binding…
- PDB
- 6CZ6
- Type
- protein
- Length
- 1,309 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator prpr
- UniProt
- O06581
- Ligands
- COA, SF4
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hth-type transcriptional regulator prpr | protein | 328 | 40% helix, 18% strand | O06581 |
| C | Hth-type transcriptional regulator prpr | protein | 327 | 39% helix, 18% strand | O06581 |
| D | Hth-type transcriptional regulator prpr | protein | 326 | 39% helix, 18% strand | O06581 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, B, C, D
- SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 942 | 0.85 | 0.87 | 93 | empty |
| 2 | 926 | 0.85 | 0.87 | 100 | empty |
| 3 | 391 | 0.80 | 0.89 | 50 | COA |
| 4 | 376 | 0.80 | 0.89 | 45 | COA |
| 5 | 353 | 0.79 | 0.89 | 49 | COA |
Interfaces
6 interfaces between chains.
- A–B · 2543 Ų buried · 36 hydrogen bonds · protein-protein
- C–D · 2508 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 1335 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 1317 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 373 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 28 modified (engineered).
Compared structures
- 6CZ6 · Mycobacterium tuberculosis transcriptional regulator · the same entry in another collection · chain A against A, TM-score 1.00
- O06581 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator prpr (O06581) · a predicted model of the same protein · chain D 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 O06581
- Elsewhere: RCSB PDB 6CZ6 · PDBe 6CZ6 · UniProt O06581
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