Research workbench
Thermodynamic and structure guided design of statin hmg-CoA reductase inhibitors
Analyse Thermodynamic and structure guided design of statin hmg-CoA reductase inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3CCW
- Type
- protein
- Length
- 1,650 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
- 4HI
- Pockets
- 16 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 45% 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 | 45% helix, 22% strand | P04035 |
| C | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 414 | 46% helix, 22% strand | P04035 |
| D | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 394 | 44% helix, 24% strand | P04035 |
Ligands and binding sites
- 4HI · (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-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
16 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 657 | 0.75 | 0.81 | 67 | empty |
| 2 | 485 | 0.70 | 0.80 | 58 | 4HI |
| 3 | 437 | 0.70 | 0.81 | 60 | 4HI |
| 4 | 446 | 0.70 | 0.81 | 66 | 4HI |
| 5 | 373 | 0.69 | 0.82 | 42 | empty |
Interfaces
6 interfaces between chains.
- A–B · 4193 Ų buried · 70 hydrogen bonds · protein-protein
- C–D · 4080 Ų buried · 70 hydrogen bonds · protein-protein
- B–C · 1368 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 1366 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 681 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3CCW · Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors · 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 3CCW · PDBe 3CCW · UniProt P04035
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