MolNFT v1 · #152750 · protein
Crystal structure of staphylococcus aureus response regulator arlr receiver domain in complex with mg
6IS2: “Crystal structure of staphylococcus aureus response regulator arlr receiver domain in complex with mg”. X-ray diffraction, 2 ligands (MG, SO4), 5 pockets (best druggability 0.64). MolNFT v1 #152750 on GenesisL1: 3D structure…
- PDB
- 6IS2
- Type
- protein
- Length
- 478 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Response regulator arlr
- UniProt
- Q2YY03
- Ligands
- MG, SO4
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Response regulator arlr | protein | 121 | 44% helix, 20% strand | Q2YY03 |
| B, D | Response regulator arlr | protein | 120 | 46% helix, 20% strand | Q2YY03 |
| C | Response regulator arlr | protein | 117 | 46% helix, 21% strand | Q2YY03 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A, C
- IMD · Imidazole · additive · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 53 | 0.64 | 0.94 | 11 | EPE |
| 2 | 55 | 0.62 | 0.93 | 13 | IMD |
| 3 | 115 | 0.45 | 0.79 | 19 | empty |
| 4 | 116 | 0.45 | 0.79 | 21 | empty |
| 5 | 67 | 0.36 | 0.78 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1029 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 1028 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 411 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6IS2 · Crystal Structure of Staphylococcus aureus response regulator ArlR receiver domain in… · the same entry in another collection · chain D against D, TM-score 1.00
- Q2YY03 · AlphaFold monomer V2.0 prediction for response regulator arlr (Q2YY03) · a predicted model of the same protein · chain C 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 6IS2 · PDBe 6IS2 · UniProt Q2YY03
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