MolNFT v1 · #59949 · protein
Thermodynamic and structure guided design of statin hmg-CoA reductase inhibitors
3CDA · 3-hydroxy-3-methylglutaryl-coenzyme a reductase: “Thermodynamic and structure guided design of statin hmg-CoA reductase inhibitors”. X-ray diffraction, 1 ligand (8HI), 16 pockets (best druggability 0.75). MolNFT v1 #59949 on…
- PDB
- 3CDA
- Type
- protein
- Length
- 1,655 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
- 8HI
- Pockets
- 16 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 422 | 46% helix, 23% strand | P04035 |
| 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 | 417 | 46% helix, 23% strand | P04035 |
| D | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 395 | 44% helix, 24% strand | P04035 |
Ligands and binding sites
- 8HI · (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 675 | 0.75 | 0.81 | 67 | empty |
| 2 | 573 | 0.72 | 0.80 | 76 | 8HI |
| 3 | 471 | 0.72 | 0.82 | 55 | empty |
| 4 | 438 | 0.70 | 0.81 | 62 | 8HI |
| 5 | 516 | 0.70 | 0.80 | 65 | 8HI |
Interfaces
6 interfaces between chains.
- A–B · 4097 Ų buried · 62 hydrogen bonds · protein-protein
- C–D · 4046 Ų buried · 70 hydrogen bonds · protein-protein
- B–C · 1366 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 1344 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 684 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3CDA · 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 3CDA · PDBe 3CDA · UniProt P04035
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