MolNFT v1 · #153894 · protein
Crystal structure of mhetase from ideonella sakaiensis
6JTU · MONO(2-hydroxyethyl) terephthalate hydrolase: “Crystal structure of mhetase from ideonella sakaiensis”. X-ray diffraction, 1 ligand (CA), 12 pockets (best druggability 0.82). MolNFT v1 #153894 on GenesisL1: 3D structure, binding…
- PDB
- 6JTU
- Type
- protein
- Length
- 1,683 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MONO(2-hydroxyethyl) terephthalate hydrolase
- EC
- 3.1.1.102
- UniProt
- A0A0K8P8E7
- Ligands
- CA
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | MONO(2-hydroxyethyl) terephthalate hydrolase (EC 3.1.1.102) | protein | 561 | 33% helix, 18% strand | A0A0K8P8E7 |
Ligands and binding sites
- CA · Calcium ion · metal · 3 copies · chains A, B, C
- GOL · Glycerol · additive · 10 copies · chains A, B, C
- ACT · Acetate ion · additive · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- FMT · Formic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 606 | 0.82 | 0.87 | 80 | empty |
| 2 | 557 | 0.77 | 0.84 | 65 | GOL |
| 3 | 252 | 0.57 | 0.78 | 55 | ACT |
| 4 | 116 | 0.57 | 0.84 | 27 | FMT |
| 5 | 110 | 0.56 | 0.84 | 28 | ACT |
Interfaces
3 interfaces between chains.
- A–C · 815 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 497 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 114 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide (disulfide).
Compared structures
- 6JTU · Crystal structure of MHETase from Ideonella sakaiensis · 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 6JTU · PDBe 6JTU · UniProt A0A0K8P8E7
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