MolNFT v1 · #135808 · protein + DNA
Mycobacterium tuberculosis kstr in complex with a 26-bp DNA operator
5UA2 · Hth-type transcriptional repressor kstr: “Mycobacterium tuberculosis kstr in complex with a 26-bp DNA operator”. X-ray diffraction, 1 pocket (best druggability 0.61). MolNFT v1 #135808 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5UA2
- Type
- protein + DNA
- Length
- 230 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional repressor kstr; DNA (5'…
- UniProt
- P96856
- Pockets
- 1 · best druggability 0.61
Structure
x-ray diffraction · 3 distinct chains · 81% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional repressor kstr | protein | 182 | 81% helix, 0% strand | P96856 |
| M | DNA (5'- D(P*CP*CP*CP*AP*CP*TP*AP*GP*AP*AP*CP*GP*TP*GP*TP*TP*CP*TP*AP*AP*TP*AP *GP*T)-3') | dna | 24 | — | — |
| N | DNA (5'- D(P*AP*CP*TP*AP*TP*TP*AP*GP*AP*AP*CP*AP*CP*GP*TP*TP*CP*TP*AP*GP*TP*GP *GP*G)-3') | dna | 24 | — | — |
Ligands and binding sites
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 66 | 0.61 | 0.90 | 14 | empty |
Interfaces
3 interfaces between chains.
- M–N · 1874 Ų buried · 878 hydrogen bonds · nucleic-nucleic
- A–N · 273 Ų buried · 6 hydrogen bonds · protein-nucleic
- A–M · 271 Ų buried · 6 hydrogen bonds · protein-nucleic
Compared structures
- 5UA2 · Mycobacterium tuberculosis KstR in complex with a 26-bp DNA operator · the same entry in another collection · chain A against A, TM-score 1.00
- 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 0.94
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 5UA2 · PDBe 5UA2 · UniProt P96856
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