MolNFT v1 · #185419 · protein
Structure of a fused 4-ot variant engineered for asymmetric michael addition reactions
7PUO · 2-hydroxymuconate TAUTOMERASE,CHAINS: A,B,C,D,E,F,2…: “Structure of a fused 4-ot variant engineered for asymmetric michael addition reactions”. X-ray diffraction, 1 ligand (CL), 16 pockets (best druggability 0.62). MolNFT v1 #185419…
- PDB
- 7PUO
- Type
- protein
- Length
- 770 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxymuconate TAUTOMERASE,CHAINS: A,B,C,D,E,F,2- hydroxymuconate tautomerase
- EC
- 5.3.2.6
- Ligands
- CL
- Pockets
- 16 · best druggability 0.62
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | 2-hydroxymuconate TAUTOMERASE,CHAINS: A,B,C,D,E,F,2- hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 129 | 44% helix, 29% strand | — |
| C | 2-hydroxymuconate TAUTOMERASE,CHAINS: A,B,C,D,E,F,2- hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 128 | 45% helix, 30% strand | — |
| F | 2-hydroxymuconate TAUTOMERASE,CHAINS: A,B,C,D,E,F,2- hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 126 | 42% helix, 30% strand | — |
Ligands and binding sites
- CL · Chloride ion · ion · 2 copies · chains D, A, C, E
- GOL · Glycerol · additive · 2 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 235 | 0.62 | 0.81 | 37 | empty |
| 2 | 398 | 0.58 | 0.75 | 31 | empty |
| 3 | 156 | 0.55 | 0.81 | 30 | GOL |
| 4 | 152 | 0.54 | 0.81 | 22 | CL |
| 5 | 131 | 0.54 | 0.81 | 22 | empty |
Interfaces
9 interfaces between chains.
- A–C · 1323 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1307 Ų buried · 19 hydrogen bonds · protein-protein
- D–F · 1300 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1297 Ų buried · 19 hydrogen bonds · protein-protein
- E–F · 1293 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 7PUO · Structure of a fused 4-OT variant engineered for asymmetric Michael addition reactions · 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
- Elsewhere: RCSB PDB 7PUO · PDBe 7PUO
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