MolNFT v1 · #66118 · protein
Crystal structure of a transcriptional regulator, merr family from bacillus cereus
3HH0: “Crystal structure of a transcriptional regulator, merr family from bacillus cereus”. X-ray diffraction, 6 pockets (best druggability 0.64). MolNFT v1 #66118 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HH0
- Type
- protein
- Length
- 525 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, merr family
- UniProt
- Q81H70
- Pockets
- 6 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 65% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, merr family | protein | 134 | 67% helix, 9% strand | Q81H70 |
| B | Transcriptional regulator, merr family | protein | 131 | 63% helix, 5% strand | Q81H70 |
| C, D | Transcriptional regulator, merr family | protein | 130 | 65% helix, 10% strand | Q81H70 |
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 689 | 0.64 | 0.74 | 63 | empty |
| 2 | 522 | 0.61 | 0.75 | 55 | empty |
| 3 | 412 | 0.56 | 0.73 | 39 | empty |
| 4 | 191 | 0.55 | 0.79 | 23 | empty |
| 5 | 166 | 0.52 | 0.79 | 24 | empty |
Interfaces
6 interfaces between chains.
- B–D · 2306 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 2266 Ų buried · 41 hydrogen bonds · protein-protein
- C–D · 915 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 892 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 302 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3HH0 · Crystal structure of a transcriptional regulator, MerR family from Bacillus cereus · 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 Q81H70
- Elsewhere: RCSB PDB 3HH0 · PDBe 3HH0 · UniProt Q81H70
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