MolNFT v1 · #53042 · protein
Mercury-modified bacterial persistence regulator hipba
2WIU · Protein hipa: “Mercury-modified bacterial persistence regulator hipba”. X-ray diffraction, 2 ligands (HG, CL), 6 pockets (best druggability 0.81). MolNFT v1 #53042 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2WIU
- Type
- protein
- Length
- 974 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein hipa; Hth-type transcriptional regulator hipb
- EC
- 2.7.11.1
- UniProt
- P23874, P23873
- Ligands
- HG, CL
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein hipa (EC 2.7.11.1) | protein | 431 | 36% helix, 22% strand | P23874 |
| B | Hth-type transcriptional regulator hipb | protein | 71 | 62% helix, 10% strand | P23873 |
| C | Protein hipa (EC 2.7.11.1) | protein | 401 | 38% helix, 21% strand | P23874 |
| D | Hth-type transcriptional regulator hipb | protein | 71 | 62% helix, 10% strand | P23873 |
Ligands and binding sites
- HG · Mercury (II) ion · metal · 7 copies · chains A, B, D, C
- CL · Chloride ion · ion · 10 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1022 | 0.81 | 0.82 | 85 | empty |
| 2 | 550 | 0.75 | 0.82 | 63 | empty |
| 3 | 493 | 0.65 | 0.77 | 60 | empty |
| 4 | 517 | 0.65 | 0.77 | 63 | empty |
| 5 | 57 | 0.37 | 0.79 | 17 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1328 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 874 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 871 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 333 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 328 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2WIU · Mercury-modified bacterial persistence regulator hipBA · the same entry in another collection · chain D against D, TM-score 1.00
- P23874 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase toxin hipa (P23874) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P23873 · AlphaFold monomer V2.0 prediction for antitoxin hipb (P23873) · a predicted model of the same protein · chain D against A, TM-score 0.93
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 P23874
- Every structure of UniProt P23873
- Elsewhere: RCSB PDB 2WIU · PDBe 2WIU · UniProt P23874 · UniProt P23873
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