MolNFT v1 · #128714 · protein
Structure of transcriptional regulatory repressor protein - ethr from mycobacterium tuberculosis in complex with sutezolid
5NZ1 · Hth-type transcriptional regulator ethr: “Structure of transcriptional regulatory repressor protein - ethr from mycobacterium tuberculosis in complex…”. X-ray diffraction, 1 ligand (9EN), 17 pockets (best druggability 0.86). MolNFT…
- PDB
- 5NZ1
- Type
- protein
- Length
- 1,522 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator ethr
- UniProt
- P9WMC1
- Ligands
- 9EN
- Pockets
- 17 · best druggability 0.86
Structure
x-ray diffraction · 6 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional regulator ethr | protein | 191 | 76% helix, 0% strand | P9WMC1 |
| B | Hth-type transcriptional regulator ethr | protein | 193 | 74% helix, 0% strand | P9WMC1 |
| C | Hth-type transcriptional regulator ethr | protein | 189 | 77% helix, 0% strand | P9WMC1 |
| D, E, F | Hth-type transcriptional regulator ethr | protein | 193 | 72% helix, 0% strand | P9WMC1 |
| G | Hth-type transcriptional regulator ethr | protein | 192 | 69% helix, 0% strand | P9WMC1 |
| H | Hth-type transcriptional regulator ethr | protein | 178 | 71% helix, 0% strand | P9WMC1 |
Ligands and binding sites
- 9EN · ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide · ligand · 3 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1085 | 0.86 | 0.87 | 109 | 9EN |
| 2 | 633 | 0.77 | 0.83 | 68 | empty |
| 3 | 672 | 0.77 | 0.82 | 75 | 9EN |
| 4 | 624 | 0.74 | 0.81 | 49 | empty |
| 5 | 66 | 0.72 | 0.96 | 19 | empty |
Interfaces
9 interfaces between chains.
- A–B · 1427 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 1401 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 1387 Ų buried · 12 hydrogen bonds · protein-protein
- G–H · 1324 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 471 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5NZ1 · Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium… · the same entry in another collection · chain H against H, TM-score 1.00
- P9WMC1 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator ethr (P9WMC1) · a predicted model of the same protein · chain A 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 P9WMC1
- Elsewhere: RCSB PDB 5NZ1 · PDBe 5NZ1 · UniProt P9WMC1
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