MolNFT v1 · #112487 · protein
Structure of the full-length response regulator SPR1814 in complex with a phosphate analogue and B3C
4ZMS: “Structure of the full-length response regulator SPR1814 in complex with a phosphate analogue and B3C”. X-ray diffraction, 3 ligands (BEF, 4QT, MG), 1 pocket (best druggability 0.38). MolNFT v1 #112487 on GenesisL1: 3D structure…
- PDB
- 4ZMS
- Type
- protein
- Length
- 407 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Response regulator
- UniProt
- Q8DNC2
- Ligands
- BEF, 4QT, MG
- Pockets
- 1 · best druggability 0.38
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Response regulator | protein | 207 | 50% helix, 14% strand | Q8DNC2 |
| B | Response regulator | protein | 200 | 52% helix, 15% strand | Q8DNC2 |
Ligands and binding sites
- BEF · Beryllium trifluoride ion · ligand · 2 copies · chains A, B
- 4QT · 5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.38 | 0.74 | 21 | MG, BEF |
Interfaces
1 interface between chains.
- A–B · 790 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4ZMS · Structure of the full-length response regulator spr1814 in complex with a phosphate… · 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 Q8DNC2
- Elsewhere: RCSB PDB 4ZMS · PDBe 4ZMS · UniProt Q8DNC2
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