MolNFT v1 · #19142 · protein
Ternary complex of pseudomonas mevalonii hmg-CoA reductase with mevalonate and NAD+
1QAY · Protein (3-hydroxy-3-methylglutaryl-coenzyme a reductase): “Ternary complex of pseudomonas mevalonii hmg-CoA reductase with mevalonate and NAD+”. X-ray diffraction, 2 ligands (MEV, NAD), 4 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 1QAY
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (3-hydroxy-3-methylglutaryl-coenzyme a reductase)
- UniProt
- P13702
- Ligands
- MEV, NAD
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (3-hydroxy-3-methylglutaryl-coenzyme a reductase) | protein | 384 | 48% helix, 21% strand | P13702 |
| B | Protein (3-hydroxy-3-methylglutaryl-coenzyme a reductase) | protein | 374 | 48% helix, 22% strand | P13702 |
Ligands and binding sites
- MEV · (R)-mevalonate · ligand · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 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 | 506 | 0.81 | 0.87 | 67 | MEV, NAD |
| 2 | 454 | 0.68 | 0.79 | 53 | empty |
| 3 | 112 | 0.40 | 0.75 | 16 | empty |
| 4 | 71 | 0.31 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 5133 Ų buried · 75 hydrogen bonds · protein-protein
Compared structures
- 1QAY · Ternary complex of pseudomonas mevalonii hmg-CoA reductase with mevalonate and NAD+ · 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 1QAY · PDBe 1QAY · UniProt P13702
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