MolNFT v1 · #92706 · protein
Crystal structure of selenomethionine containing trans-2-enoyl-CoA reductase from treponema denticola
4GGP: “Crystal structure of selenomethionine containing trans-2-enoyl-CoA reductase from treponema denticola”. X-ray diffraction, 14 pockets (best druggability 0.84). MolNFT v1 #92706 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4GGP
- Type
- protein
- Length
- 1,588 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trans-2-enoyl-CoA reductase
- EC
- 1.1.1.36
- UniProt
- Q73Q47
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Trans-2-enoyl-CoA reductase (EC 1.1.1.36) | protein | 397 | 44% helix, 16% strand | Q73Q47 |
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1101 | 0.84 | 0.85 | 97 | empty |
| 2 | 1135 | 0.84 | 0.84 | 88 | empty |
| 3 | 1155 | 0.83 | 0.84 | 89 | empty |
| 4 | 1162 | 0.83 | 0.83 | 98 | empty |
| 5 | 1091 | 0.76 | 0.78 | 101 | empty |
Interfaces
5 interfaces between chains.
- A–C · 479 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 398 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 317 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 183 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 89 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 24 modified (engineered).
Compared structures
- 4GGP · Crystal Structure of Selenomethionine containing Trans-2-Enoyl-CoA Reductase from… · the same entry in another collection · chain D against D, TM-score 1.00
- Q73Q47 · AlphaFold monomer V2.0 prediction for trans-2-enoyl-CoA reductase [NADH] (Q73Q47) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q73Q47
- Elsewhere: RCSB PDB 4GGP · PDBe 4GGP · UniProt Q73Q47
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