MolNFT v1 · #66759 · protein
2.4 ångström crystal structure of streptomyces collinus crotonyl CoA CARBOXYLASE/REDUCTASE
3HZZ · Crotonyl CoA reductase: “2.4 ångström crystal structure of streptomyces collinus crotonyl CoA CARBOXYLASE/REDUCTASE”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.83). MolNFT v1 #66759 on GenesisL1: 3D…
- PDB
- 3HZZ
- Type
- protein
- Length
- 1,787 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Crotonyl CoA reductase
- UniProt
- Q53865
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Crotonyl CoA reductase | protein | 446 | 35% helix, 24% strand | Q53865 |
| B, C, D | Crotonyl CoA reductase | protein | 447 | 35% helix, 23% strand | Q53865 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 498 | 0.83 | 0.90 | 71 | empty |
| 2 | 547 | 0.83 | 0.89 | 78 | empty |
| 3 | 617 | 0.78 | 0.84 | 53 | SO4 |
| 4 | 787 | 0.77 | 0.81 | 81 | SO4 |
| 5 | 724 | 0.76 | 0.81 | 71 | SO4 |
Interfaces
6 interfaces between chains.
- A–B · 1653 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 1653 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1262 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 1256 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 950 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 3HZZ · 2.4 Angstrom Crystal Structure of Streptomyces collinus crotonyl CoA carboxylase/reductase · the same entry in another collection · chain D against D, TM-score 1.00
- Q53865 · AlphaFold monomer V2.0 prediction for crotonyl-CoA reductase (Q53865) · 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 Q53865
- Elsewhere: RCSB PDB 3HZZ · PDBe 3HZZ · UniProt Q53865
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