Research workbench
Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as hmg-CoA reductase inhibitors
Analyse Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3BGL
- Type
- protein
- Length
- 1,666 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxy-3-methylglutaryl-coenzyme a reductase
- EC
- 1.1.1.34
- UniProt
- P04035
- Ligands
- RID
- Pockets
- 17 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 421 | 44% helix, 22% strand | P04035 |
| C | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 414 | 44% helix, 22% strand | P04035 |
| D | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 410 | 45% helix, 23% strand | P04035 |
Ligands and binding sites
- RID · (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 671 | 0.75 | 0.81 | 68 | empty |
| 2 | 583 | 0.73 | 0.81 | 73 | RID |
| 3 | 546 | 0.72 | 0.81 | 63 | RID |
| 4 | 441 | 0.71 | 0.82 | 63 | RID |
| 5 | 528 | 0.69 | 0.79 | 62 | RID |
Interfaces
6 interfaces between chains.
- A–B · 4174 Ų buried · 78 hydrogen bonds · protein-protein
- C–D · 4106 Ų buried · 69 hydrogen bonds · protein-protein
- B–C · 1367 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 1357 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 679 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3BGL · Hepatoselectivity of Statins: Design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA… · 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 P04035
- Elsewhere: RCSB PDB 3BGL · PDBe 3BGL · UniProt P04035
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