MolNFT v1 · #115906 · protein
Crystal structure of mycobacterium tuberculosis kstr in complex with 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA (4-bnc-CoA)
5CXI · Hth-type transcriptional repressor kstr: “Crystal structure of mycobacterium tuberculosis kstr in complex with 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA…”. X-ray diffraction, 1 ligand (5TW), 3 pockets (best druggability 0.80). MolNFT…
- PDB
- 5CXI
- Type
- protein
- Length
- 358 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional repressor kstr
- UniProt
- P96856
- Ligands
- 5TW
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 81% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional repressor kstr | protein | 180 | 81% helix, 0% strand | P96856 |
| B | Hth-type transcriptional repressor kstr | protein | 178 | 81% helix, 0% strand | P96856 |
Ligands and binding sites
- 5TW · 3-oxo-23,24-bisnorchol-4-en-22-oyl-coa · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 353 | 0.80 | 0.89 | 41 | 5TW |
| 2 | 437 | 0.78 | 0.86 | 38 | 5TW |
| 3 | 95 | 0.45 | 0.80 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1185 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- P96856 · AlphaFold monomer V2.0 prediction for hth-type transcriptional repressor kstr (P96856) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P96856
- Elsewhere: RCSB PDB 5CXI · PDBe 5CXI · UniProt P96856
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