MolNFT v1 · #152749 · protein
Crystal structure of staphylococcus aureus response regulator arlr receiver domain in complex with BEF3 and mg
6IS1: “Crystal structure of staphylococcus aureus response regulator arlr receiver domain in complex with BEF3 and mg”. X-ray diffraction, 2 ligands (BEF, MG), 11 pockets (best druggability 0.57). MolNFT v1 #152749 on GenesisL1: 3D…
- PDB
- 6IS1
- Type
- protein
- Length
- 958 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Response regulator arlr
- UniProt
- Q2YY03
- Ligands
- BEF, MG
- Pockets
- 11 · best druggability 0.57
Structure
x-ray diffraction · 5 distinct chains · 46% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Response regulator arlr | protein | 120 | 45% helix, 20% strand | Q2YY03 |
| C, D | Response regulator arlr | protein | 119 | 46% helix, 20% strand | Q2YY03 |
| B, F | Response regulator arlr | protein | 121 | 46% helix, 19% strand | Q2YY03 |
| E | Response regulator arlr | protein | 118 | 47% helix, 22% strand | Q2YY03 |
| G, H | Response regulator arlr | protein | 120 | 44% helix, 22% strand | Q2YY03 |
Ligands and binding sites
- BEF · Beryllium trifluoride ion · ligand · 8 copies · chains A, C, B, D, E, F, G, H
- MG · Magnesium ion · metal · 8 copies · chains A, C, B, D, E, F, G, H
- IMD · Imidazole · additive · 3 copies · chains B, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 60 | 0.57 | 0.90 | 10 | IMD |
| 2 | 165 | 0.55 | 0.81 | 22 | IMD |
| 3 | 269 | 0.54 | 0.76 | 27 | BEF, MG |
| 4 | 159 | 0.52 | 0.79 | 26 | empty |
| 5 | 190 | 0.52 | 0.77 | 35 | empty |
Interfaces
9 interfaces between chains.
- B–D · 1047 Ų buried · 32 hydrogen bonds · protein-protein
- G–H · 1027 Ų buried · 33 hydrogen bonds · protein-protein
- E–F · 1018 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 1009 Ų buried · 27 hydrogen bonds · protein-protein
- B–F · 485 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6IS1 · Crystal Structure of Staphylococcus aureus response regulator ArlR receiver domain in… · the same entry in another collection · chain H against H, TM-score 1.00
- Q2YY03 · AlphaFold monomer V2.0 prediction for response regulator arlr (Q2YY03) · a predicted model of the same protein · chain G 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 Q2YY03
- Elsewhere: RCSB PDB 6IS1 · PDBe 6IS1 · UniProt Q2YY03
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.