MolNFT v1 · #49967 · protein
Substituted pyrazoles as hepatselective hmg-CoA reductase inhibitors
2R4F · 3-hydroxy-3-methylglutaryl-coenzyme a reductase: “Substituted pyrazoles as hepatselective hmg-CoA reductase inhibitors”. X-ray diffraction, 2 ligands (RIE, SO4), 16 pockets (best druggability 0.75). MolNFT v1 #49967 on GenesisL1: 3D…
- PDB
- 2R4F
- Type
- protein
- Length
- 1,623 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
- RIE, SO4
- 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 | 420 | 46% helix, 23% strand | P04035 |
| B | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 405 | 44% helix, 23% strand | P04035 |
| C | 3-hydroxy-3-methylglutaryl-coenzyme a reductase (EC 1.1.1.34) | protein | 404 | 44% helix, 24% 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
- RIE · (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.75 | 0.82 | 57 | empty |
| 2 | 626 | 0.75 | 0.81 | 62 | empty |
| 3 | 489 | 0.72 | 0.81 | 63 | SO4, RIE |
| 4 | 524 | 0.71 | 0.80 | 74 | SO4, RIE |
| 5 | 464 | 0.71 | 0.81 | 66 | SO4, RIE |
Interfaces
6 interfaces between chains.
- C–D · 4053 Ų buried · 77 hydrogen bonds · protein-protein
- A–B · 4052 Ų buried · 76 hydrogen bonds · protein-protein
- A–D · 1283 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1249 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 667 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2R4F · Substituted Pyrazoles as Hepatselective 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 2R4F · PDBe 2R4F · UniProt P04035
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