MolNFT v1 · #114068 · protein
Crystal structure of the B-type halohydrin hydrogen-halide-lyase mutant F71W/Q125T/D199H from corynebacterium sp. N-1074
5B12 · Halohydrin epoxidase B: “Crystal structure of the B-type halohydrin hydrogen-halide-lyase mutant F71W/Q125T/D199H from corynebacterium…”. X-ray diffraction, 1 ligand (CL), 6 pockets (best druggability 0.86). MolNFT v1 #114068 on…
- PDB
- 5B12
- Type
- protein
- Length
- 1,346 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halohydrin epoxidase B
- UniProt
- Q46347
- Ligands
- CL
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, F | Halohydrin epoxidase B | protein | 224 | 44% helix, 17% strand | Q46347 |
| B, E | Halohydrin epoxidase B | protein | 225 | 44% helix, 16% strand | Q46347 |
Ligands and binding sites
- CL · Chloride ion · ion · 6 copies · chains A, B, C, D, E, F
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 | 540 | 0.86 | 0.92 | 48 | empty |
| 2 | 1076 | 0.81 | 0.82 | 107 | empty |
| 3 | 488 | 0.75 | 0.83 | 47 | empty |
| 4 | 414 | 0.74 | 0.84 | 52 | empty |
| 5 | 126 | 0.44 | 0.76 | 16 | empty |
Interfaces
9 interfaces between chains.
- A–D · 1672 Ų buried · 13 hydrogen bonds · protein-protein
- E–F · 1668 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 1629 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1535 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 1479 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 5B12 · Crystal structure of the B-type halohydrin hydrogen-halide-lyase mutant F71W/Q125T/D199H… · 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 Q46347
- Elsewhere: RCSB PDB 5B12 · PDBe 5B12 · UniProt Q46347
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