MolNFT v1 · #8517 · protein
Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme
1H35 · Squalene--hopene cyclase: “Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme”. X-ray diffraction, 1 ligand (R01), 20 pockets (best druggability 0.86). MolNFT v1 #8517 on GenesisL1: 3D structure…
- PDB
- 1H35
- Type
- protein
- Length
- 1,857 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Squalene--hopene cyclase
- EC
- 5.4.99.17
- UniProt
- P33247
- Ligands
- R01
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Squalene--hopene cyclase (EC 5.4.99.17) | protein | 619 | 53% helix, 4% strand | P33247 |
Ligands and binding sites
- R01 · (4'-{[allyl(methyl)amino]methyl}-1,1'-biphenyl-4-yl)(4-bromophenyl)methanone · ligand · 3 copies · chains A, B, C
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.86 | 0.94 | 51 | R01 |
| 2 | 516 | 0.84 | 0.90 | 72 | R01 |
| 3 | 509 | 0.84 | 0.90 | 74 | R01 |
| 4 | 92 | 0.76 | 0.96 | 19 | empty |
| 5 | 86 | 0.75 | 0.97 | 18 | empty |
Interfaces
3 interfaces between chains.
- B–C · 572 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 552 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 537 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1H35 · Structures of Human Oxidosqualene Cyclase Inhibitors Bound to an Homologous Enzyme · the same entry in another collection · chain A against A, TM-score 1.00
- P33247 · AlphaFold monomer V2.0 prediction for squalene--hopene cyclase (P33247) · a predicted model of the same protein · 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 P33247
- Elsewhere: RCSB PDB 1H35 · PDBe 1H35 · UniProt P33247
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