MolNFT v1 · #9431 · protein
Complex of the catalytic portion of human hmg-CoA reductase with compactin (also known as mevastatin)
1HW8: “Complex of the catalytic portion of human hmg-CoA reductase with compactin (also known as mevastatin)”. X-ray diffraction, 2 ligands (114, ADP), 14 pockets (best druggability 0.72). MolNFT v1 #9431 on GenesisL1: 3D structure…
- PDB
- 1HW8
- Type
- protein
- Length
- 1,559 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
- 114, ADP
- Pockets
- 14 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hmg-CoA reductase (EC 1.1.1.34) | protein | 404 | 42% helix, 24% strand | P04035 |
| B | Hmg-CoA reductase (EC 1.1.1.34) | protein | 410 | 42% helix, 24% strand | P04035 |
| C | Hmg-CoA reductase (EC 1.1.1.34) | protein | 373 | 43% helix, 26% strand | P04035 |
| D | Hmg-CoA reductase (EC 1.1.1.34) | protein | 372 | 43% helix, 26% strand | P04035 |
Ligands and binding sites
- 114 · (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid · ligand · 4 copies · chains A, B, C, D
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 589 | 0.72 | 0.80 | 65 | 114 |
| 2 | 533 | 0.71 | 0.80 | 62 | empty |
| 3 | 534 | 0.71 | 0.80 | 77 | 114 |
| 4 | 556 | 0.71 | 0.80 | 66 | empty |
| 5 | 488 | 0.71 | 0.81 | 62 | 114 |
Interfaces
6 interfaces between chains.
- C–D · 4051 Ų buried · 68 hydrogen bonds · protein-protein
- A–B · 4048 Ų buried · 66 hydrogen bonds · protein-protein
- A–D · 1298 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1286 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 655 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1HW8 · Complex of the catalytic portion of human hmg-CoA reductase with compactin (also known as… · the same entry in another collection · chain D against D, TM-score 1.00
- P04035 · AlphaFold monomer V2.0 prediction for 3-hydroxy-3-methylglutaryl- coenzyme a reductase… · a predicted model of the same protein · chain C 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 1HW8 · PDBe 1HW8 · UniProt P04035
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