MolNFT v1 · #14731 · protein
Crystal structure analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA
1MJ3 · Enoyl-CoA hydratase, mitochondrial: “Crystal structure analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA”. X-ray diffraction, 1 ligand (HXC), 14 pockets (best druggability 0.88). MolNFT v1 #14731 on GenesisL1: 3D…
- PDB
- 1MJ3
- Type
- protein
- Length
- 1,548 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase, mitochondrial
- EC
- 4.2.1.17
- UniProt
- P14604
- Ligands
- HXC
- Pockets
- 14 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Enoyl-CoA hydratase, mitochondrial (EC 4.2.1.17) | protein | 258 | 51% helix, 17% strand | P14604 |
Ligands and binding sites
- HXC · Hexanoyl-coenzyme A · ligand · 5 copies · chains A, B, C, E, F, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1193 | 0.88 | 0.90 | 135 | empty |
| 2 | 1136 | 0.85 | 0.86 | 154 | empty |
| 3 | 954 | 0.84 | 0.85 | 105 | empty |
| 4 | 1139 | 0.82 | 0.83 | 124 | empty |
| 5 | 355 | 0.69 | 0.82 | 56 | HXC |
Interfaces
15 interfaces between chains.
- E–F · 2249 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 2246 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 2239 Ų buried · 29 hydrogen bonds · protein-protein
- D–F · 2236 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 2218 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 1MJ3 · Crystal Structure Analysis of rat enoyl-CoA hydratase in complex with hexadienoyl-CoA · the same entry in another collection · chain F against F, TM-score 1.00
- P14604 · AlphaFold monomer V2.0 prediction for enoyl-CoA hydratase, mitochondrial (P14604) · a predicted model of the same protein · 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 P14604
- Elsewhere: RCSB PDB 1MJ3 · PDBe 1MJ3 · UniProt P14604
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