Research workbench
MHETase in complex with BHET
Analyse MHETase in complex with BHET in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JTT
- Type
- protein
- Length
- 1,675 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.51
- Source
- Ideonella sakaiensis
- Molecule
- Mono(2-hydroxyethyl) terephthalate hydrolase
- EC
- 3.1.1.102
- UniProt
- A0A0K8P8E7
- Ligands
- C9C, C8X, CA
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · resolution 2.51 · 3 distinct chains · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mono(2-hydroxyethyl) terephthalate hydrolase (EC 3.1.1.102) | protein | 560 | 33% helix, 18% strand | A0A0K8P8E7 |
| B | Mono(2-hydroxyethyl) terephthalate hydrolase (EC 3.1.1.102) | protein | 558 | 33% helix, 18% strand | A0A0K8P8E7 |
| C | Mono(2-hydroxyethyl) terephthalate hydrolase (EC 3.1.1.102) | protein | 557 | 33% helix, 18% strand | A0A0K8P8E7 |
Ligands and binding sites
- C9C · 4-(2-hydroxyethyloxycarbonyl)benzoic acid · ligand · 2 copies · chains A, C
- C8X · bis(2-hydroxyethyl) benzene-1,4-dicarboxylate · ligand · chains B
- CA · Calcium ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.75 | 0.85 | 64 | empty |
| 2 | 475 | 0.74 | 0.83 | 67 | empty |
| 3 | 280 | 0.71 | 0.85 | 35 | empty |
| 4 | 265 | 0.61 | 0.80 | 46 | C8X |
| 5 | 54 | 0.60 | 0.91 | 24 | C9C |
Interfaces
3 interfaces between chains.
- A–C · 831 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 536 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 103 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 6JTT · Mhetase in complex with bhet · 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 A0A0K8P8E7
- Elsewhere: RCSB PDB 6JTT · PDBe 6JTT · UniProt A0A0K8P8E7
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