Research workbench
Enoyl-CoA CARBOXYLASES/REDUCTASES in complex with ethylmalonyl CoA
Analyse Enoyl-CoA CARBOXYLASES/REDUCTASES in complex with ethylmalonyl CoA in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6OWE
- Type
- protein
- Length
- 1,786 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Crotonyl-CoA CARBOXYLASE/REDUCTASE
- UniProt
- E4N096
- Ligands
- NDP, N9V
- Pockets
- 17 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Crotonyl-CoA CARBOXYLASE/REDUCTASE | protein | 446 | 37% helix, 22% strand | E4N096 |
| B | Crotonyl-CoA CARBOXYLASE/REDUCTASE | protein | 448 | 37% helix, 23% strand | E4N096 |
| C | Crotonyl-CoA CARBOXYLASE/REDUCTASE | protein | 447 | 37% helix, 21% strand | E4N096 |
| D | Crotonyl-CoA CARBOXYLASE/REDUCTASE | protein | 445 | 36% helix, 23% strand | E4N096 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, C, B, D
- N9V · 5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy) phosphoryl]adenosine 3'-(dihydrogen phosphate) · ligand · 2 copies · chains A, C, B, D
- IMD · Imidazole · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 594 | 0.84 | 0.90 | 59 | empty |
| 2 | 563 | 0.84 | 0.90 | 64 | empty |
| 3 | 1037 | 0.83 | 0.84 | 103 | NDP, N9V |
| 4 | 602 | 0.83 | 0.88 | 65 | empty |
| 5 | 581 | 0.82 | 0.88 | 70 | empty |
Interfaces
6 interfaces between chains.
- A–C · 1701 Ų buried · 29 hydrogen bonds · protein-protein
- B–D · 1697 Ų buried · 29 hydrogen bonds · protein-protein
- B–C · 1242 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1223 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1002 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 6OWE · Enoyl-CoA carboxylases/reductases in complex with ethylmalonyl CoA · 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 E4N096
- Elsewhere: RCSB PDB 6OWE · PDBe 6OWE · UniProt E4N096
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.