Research workbench
Structure of an M.TUBERCULOSIS leh-like epoxide hydrolase
Analyse Structure of an M.TUBERCULOSIS leh-like epoxide hydrolase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2BNG
- Type
- protein
- Length
- 405 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MB2760
- EC
- 3.3.2.8
- UniProt
- Q7TY00
- Ligands
- CA
- Pockets
- 6 · best druggability 0.57
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MB2760 (EC 3.3.2.8) | protein | 132 | 36% helix, 45% strand | Q7TY00 |
| B | MB2760 (EC 3.3.2.8) | protein | 133 | 36% helix, 44% strand | Q7TY00 |
| C | MB2760 (EC 3.3.2.8) | protein | 140 | 36% helix, 42% strand | Q7TY00 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 145 | 0.57 | 0.82 | 24 | empty |
| 2 | 163 | 0.56 | 0.80 | 25 | empty |
| 3 | 151 | 0.55 | 0.80 | 21 | empty |
| 4 | 112 | 0.45 | 0.79 | 26 | empty |
| 5 | 185 | 0.44 | 0.74 | 32 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1029 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 326 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 307 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 2BNG · Structure of an M.tuberculosis LEH-like epoxide hydrolase · 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 Q7TY00
- Elsewhere: RCSB PDB 2BNG · PDBe 2BNG · UniProt Q7TY00
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