MolNFT v1 · #9438 · protein
Complex of the catalytic portion of human hmg-CoA reductase with rosuvastatin (formally known as ZD4522)
1HWL: “Complex of the catalytic portion of human hmg-CoA reductase with rosuvastatin (formally known as ZD4522)”. X-ray diffraction, 2 ligands (FBI, ADP), 16 pockets (best druggability 0.72). MolNFT v1 #9438 on GenesisL1: 3D structure…
- PDB
- 1HWL
- Type
- protein
- Length
- 1,585 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hmg-CoA reductase
- EC
- 1.1.1.34
- UniProt
- P04035
- Ligands
- FBI, ADP
- Pockets
- 16 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hmg-CoA reductase (EC 1.1.1.34) | protein | 407 | 44% helix, 24% strand | P04035 |
| B, C | Hmg-CoA reductase (EC 1.1.1.34) | protein | 398 | 44% helix, 25% strand | P04035 |
| D | Hmg-CoA reductase (EC 1.1.1.34) | protein | 382 | 45% helix, 26% strand | P04035 |
Ligands and binding sites
- FBI · 7-[4-(4-fluoro-phenyl)-6-isopropyl-2-(methanesulfonyl-methyl-amino)-pyrimidin-5-yl] -3,5-dihydroxy-heptanoic acid · ligand · 4 copies · chains A, B, C, D
- ADP · Adenosine-5'-diphosphate · ligand · 3 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 | 503 | 0.72 | 0.81 | 65 | empty |
| 2 | 447 | 0.71 | 0.82 | 55 | FBI |
| 3 | 472 | 0.71 | 0.81 | 60 | empty |
| 4 | 494 | 0.71 | 0.81 | 55 | FBI |
| 5 | 527 | 0.71 | 0.80 | 62 | FBI |
Interfaces
6 interfaces between chains.
- C–D · 4038 Ų buried · 69 hydrogen bonds · protein-protein
- A–B · 4029 Ų buried · 68 hydrogen bonds · protein-protein
- B–C · 1333 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1321 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 683 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1HWL · Complex of the catalytic portion of human hmg-CoA reductase with rosuvastatin (formally… · 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 1HWL · PDBe 1HWL · UniProt P04035
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