Research workbench
Crystal structure of brassica juncea hmg-CoA synthase 1 mutant - S359A in complex with acetyl-CoA
Analyse Crystal structure of brassica juncea hmg-CoA synthase 1 mutant - S359A in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CQT
- Type
- protein
- Length
- 1,797 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxy-3-methylglutaryl coenzyme a synthase
- EC
- 2.3.3.10
- UniProt
- Q9M6U3
- Ligands
- ACO, A3P
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxy-3-methylglutaryl coenzyme a synthase (EC 2.3.3.10) | protein | 450 | 43% helix, 22% strand | Q9M6U3 |
| B | 3-hydroxy-3-methylglutaryl coenzyme a synthase (EC 2.3.3.10) | protein | 449 | 41% helix, 22% strand | Q9M6U3 |
| C | 3-hydroxy-3-methylglutaryl coenzyme a synthase (EC 2.3.3.10) | protein | 447 | 43% helix, 21% strand | Q9M6U3 |
| D | 3-hydroxy-3-methylglutaryl coenzyme a synthase (EC 2.3.3.10) | protein | 451 | 43% helix, 22% strand | Q9M6U3 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
- A3P · Adenosine-3'-5'-diphosphate · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.83 | 0.96 | 38 | empty |
| 2 | 216 | 0.83 | 0.96 | 37 | empty |
| 3 | 133 | 0.81 | 0.98 | 34 | empty |
| 4 | 136 | 0.80 | 0.98 | 35 | empty |
| 5 | 104 | 0.79 | 0.98 | 30 | empty |
Interfaces
5 interfaces between chains.
- C–D · 3189 Ų buried · 67 hydrogen bonds · protein-protein
- A–B · 3118 Ų buried · 66 hydrogen bonds · protein-protein
- A–D · 255 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 109 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 97 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7CQT · Crystal structure of Brassica juncea HMG-CoA synthase 1 mutant - S359A in complex with… · 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 Q9M6U3
- Elsewhere: RCSB PDB 7CQT · PDBe 7CQT · UniProt Q9M6U3
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