Research workbench
The complex structure of hssqs wtih ligand BPH1237
Analyse The complex structure of hssqs wtih ligand BPH1237 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WCH
- Type
- protein
- Length
- 2,004 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Squalene synthase
- EC
- 2.5.1.21
- UniProt
- P37268
- Ligands
- 8PH
- Pockets
- 18 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Squalene synthase (EC 2.5.1.21) | protein | 334 | 69% helix, 0% strand | P37268 |
Ligands and binding sites
- 8PH · hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate · ligand · 10 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1157 | 0.81 | 0.82 | 92 | 8PH |
| 2 | 1173 | 0.80 | 0.81 | 107 | 8PH |
| 3 | 701 | 0.80 | 0.84 | 64 | 8PH |
| 4 | 890 | 0.80 | 0.82 | 88 | empty |
| 5 | 838 | 0.78 | 0.81 | 57 | 8PH |
Interfaces
11 interfaces between chains.
- A–C · 1028 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 1028 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 984 Ų buried · 10 hydrogen bonds · protein-protein
- D–F · 978 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 954 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
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 P37268
- Elsewhere: RCSB PDB 3WCH · PDBe 3WCH · UniProt P37268
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