MolNFT v1 · #47783 · protein
Crystal structure of human 3-hydroxy-3-methylglutaryl CoA synthase I
2P8U · Hydroxymethylglutaryl-CoA synthase, cytoplasmic: “Crystal structure of human 3-hydroxy-3-methylglutaryl CoA synthase I”. X-ray diffraction, 1 ligand (COA), 7 pockets (best druggability 0.86). MolNFT v1 #47783 on GenesisL1: 3D…
- PDB
- 2P8U
- Type
- protein
- Length
- 924 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydroxymethylglutaryl-CoA synthase, cytoplasmic
- EC
- 2.3.3.10
- UniProt
- Q01581
- Ligands
- COA
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hydroxymethylglutaryl-CoA synthase, cytoplasmic (EC 2.3.3.10) | protein | 462 | 44% helix, 20% strand | Q01581 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 566 | 0.86 | 0.91 | 107 | empty |
| 2 | 202 | 0.68 | 0.86 | 38 | empty |
| 3 | 144 | 0.63 | 0.85 | 22 | empty |
| 4 | 54 | 0.33 | 0.78 | 17 | empty |
| 5 | 62 | 0.31 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 3149 Ų buried · 65 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (acetylation).
Compared structures
- 2P8U · Crystal structure of human 3-hydroxy-3-methylglutaryl CoA synthase I · the same entry in another collection · chain A against A, TM-score 1.00
- Q01581 · AlphaFold monomer V2.0 prediction for hydroxymethylglutaryl-CoA synthase, cytoplasmic… · 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 Q01581
- Elsewhere: RCSB PDB 2P8U · PDBe 2P8U · UniProt Q01581
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