Research workbench
Human squalene synthase in complex with N-[(3R,5S)-7-chloro-5-(2,3- dimethoxyphenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1- benzoxazepine-3-acetyl]-L-aspartic acid
Analyse Human squalene synthase in complex with N-[(3R,5S)-7-chloro-5-(2,3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3Q2Z
- Type
- protein
- Length
- 333 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Squalene synthase
- EC
- 2.5.1.21
- UniProt
- P37268
- Ligands
- D9A, PO4
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Squalene synthase (EC 2.5.1.21) | protein | 333 | 75% helix, 0% strand | P37268 |
Ligands and binding sites
- D9A · N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 839 | 0.76 | 0.79 | 57 | D9A |
| 2 | 124 | 0.45 | 0.77 | 19 | empty |
Compared structures
- 3Q2Z · Human Squalene synthase in complex with N-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-neop… · the same entry in another collection · chain A against A, TM-score 1.00
- P37268 · AlphaFold monomer V2.0 prediction for squalene synthase (P37268) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 3Q2Z · PDBe 3Q2Z · UniProt P37268
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