MolNFT v1 · #9436 · protein
Complex of the catalytic portion of human hmg-CoA reductase with cerivastatin
1HWJ: “Complex of the catalytic portion of human hmg-CoA reductase with cerivastatin”. X-ray diffraction, 2 ligands (ADP, 116), 15 pockets (best druggability 0.71). MolNFT v1 #9436 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1HWJ
- Type
- protein
- Length
- 1,608 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
- ADP, 116
- Pockets
- 15 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hmg-CoA reductase (EC 1.1.1.34) | protein | 410 | 44% helix, 23% strand | P04035 |
| B | Hmg-CoA reductase (EC 1.1.1.34) | protein | 398 | 44% helix, 25% strand | P04035 |
| C | Hmg-CoA reductase (EC 1.1.1.34) | protein | 408 | 44% helix, 24% strand | P04035 |
| D | Hmg-CoA reductase (EC 1.1.1.34) | protein | 392 | 44% helix, 25% strand | P04035 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 6 copies · chains A, B, C, D
- 116 · 7-[4-(4-fluoro-phenyl)-5-hydroxymethyl-2,6-diisopropyl-pyridin-3-yl]-3,5-dihydroxy-heptanoic 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
15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 500 | 0.71 | 0.81 | 62 | 116 |
| 2 | 508 | 0.71 | 0.81 | 62 | ADP, 116 |
| 3 | 476 | 0.71 | 0.81 | 59 | ADP, 116 |
| 4 | 471 | 0.71 | 0.81 | 58 | 116 |
| 5 | 470 | 0.70 | 0.80 | 59 | empty |
Interfaces
6 interfaces between chains.
- A–B · 4112 Ų buried · 63 hydrogen bonds · protein-protein
- C–D · 4063 Ų buried · 63 hydrogen bonds · protein-protein
- B–C · 1330 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 1321 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 711 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1HWJ · Complex of the catalytic portion of human hmg-CoA reductase with cerivastatin · 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 1HWJ · PDBe 1HWJ · UniProt P04035
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