MolNFT v1 · #94761 · protein
3-hydroxy-3-methylglutaryl (hmg) coenzyme a reductase from pseudomonas mevalonii complexed with hmg-CoA
4I6A · 3-hydroxy-3-methylglutaryl-coenzyme a reductase: “3-hydroxy-3-methylglutaryl (hmg) coenzyme a reductase from pseudomonas mevalonii complexed with hmg-CoA”. X-ray diffraction, 2 ligands (HMG, SO4), 4 pockets (best druggability 0.72).…
- PDB
- 4I6A
- Type
- protein
- Length
- 752 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxy-3-methylglutaryl-coenzyme a reductase
- EC
- 1.1.1.88
- UniProt
- P13702
- Ligands
- HMG, SO4
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.88) | protein | 376 | 48% helix, 22% strand | P13702 |
Ligands and binding sites
- HMG · 3-hydroxy-3-methylglutaryl-coenzyme A · ligand · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.72 | 0.82 | 47 | empty |
| 2 | 428 | 0.66 | 0.79 | 50 | SO4 |
| 3 | 76 | 0.31 | 0.74 | 15 | empty |
| 4 | 55 | 0.26 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 5026 Ų buried · 93 hydrogen bonds · protein-protein
Compared structures
- 4I6A · 3-hydroxy-3-methylglutaryl (HMG) Coenzyme A reductase from Pseudomonas mevalonii… · the same entry in another collection · chain A against A, TM-score 1.00
- P13702 · AlphaFold monomer V2.0 prediction for 3-hydroxy-3-methylglutaryl- coenzyme a reductase… · 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 P13702
- Elsewhere: RCSB PDB 4I6A · PDBe 4I6A · UniProt P13702
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