MolNFT v1 · #97107 · protein
Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from marinobacter aquaeolei
4K3W: “Crystal structure of an enoyl-CoA HYDRATASE/ISOMERASE from marinobacter aquaeolei”. X-ray diffraction, 8 pockets (best druggability 0.81). MolNFT v1 #97107 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4K3W
- Type
- protein
- Length
- 794 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE
- UniProt
- A1U4G2
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 265 | 52% helix, 15% strand | A1U4G2 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 264 | 55% helix, 16% strand | A1U4G2 |
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1162 | 0.81 | 0.82 | 85 | empty |
| 2 | 409 | 0.74 | 0.84 | 36 | empty |
| 3 | 386 | 0.73 | 0.83 | 35 | empty |
| 4 | 375 | 0.72 | 0.83 | 41 | empty |
| 5 | 60 | 0.43 | 0.82 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1967 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 1966 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1947 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 modified (engineered).
Compared structures
- 4K3W · Crystal structure of an enoyl-CoA hydratase/isomerase from Marinobacter aquaeolei · 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 A1U4G2
- Elsewhere: RCSB PDB 4K3W · PDBe 4K3W · UniProt A1U4G2
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