MolNFT v1 · #70784 · protein
Crystal structure of putative bacterial transcription regulation protein (NP_372959.1) from staphylococcus aureus MU50 at 1.81 a resolution
3LUR: “Crystal structure of putative bacterial transcription regulation protein (NP_372959.1) from staphylococcus…”. X-ray diffraction, 6 pockets (best druggability 0.80). MolNFT v1 #70784 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3LUR
- Type
- protein
- Length
- 469 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative bacterial transcription regulation protein
- UniProt
- Q99RJ7
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative bacterial transcription regulation protein | protein | 158 | 30% helix, 37% strand | Q99RJ7 |
| C | Putative bacterial transcription regulation protein | protein | 153 | 31% helix, 38% strand | Q99RJ7 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B, C
- PG4 · Tetraethylene glycol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 966 | 0.80 | 0.81 | 84 | empty |
| 2 | 428 | 0.67 | 0.79 | 37 | EDO |
| 3 | 290 | 0.53 | 0.74 | 36 | PEG |
| 4 | 80 | 0.49 | 0.83 | 15 | empty |
| 5 | 78 | 0.43 | 0.80 | 21 | PG4, EDO |
Interfaces
3 interfaces between chains.
- B–C · 637 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 512 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 46 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3LUR · Crystal structure of Putative bacterial transcription regulation protein (NP_372959.1)… · 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 Q99RJ7
- Elsewhere: RCSB PDB 3LUR · PDBe 3LUR · UniProt Q99RJ7
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