MolNFT v1 · #91226 · protein
Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1034, MG2+ and fmp.
4F6V: “Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1034, MG2+ and fmp.”. X-ray diffraction, 4 ligands (ZYM, SRT, FJP), 2 pockets (best druggability 0.79). MolNFT v1 #91226 on GenesisL1: 3D…
- PDB
- 4F6V
- Type
- protein
- Length
- 281 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehydrosqualene synthase
- EC
- 2.5.1.96
- UniProt
- A9JQL9
- Ligands
- ZYM, SRT, FJP, MG
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dehydrosqualene synthase (EC 2.5.1.96) | protein | 281 | 73% helix, 0% strand | A9JQL9 |
Ligands and binding sites
- ZYM · 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid · ligand · chains A
- SRT · S,R meso-tartaric acid · ligand · chains A
- FJP · (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · 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 | 720 | 0.79 | 0.83 | 56 | ZYM, SRT, FJP, MG |
| 2 | 53 | 0.28 | 0.75 | 12 | empty |
Compared structures
- 4F6V · Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- A9JQL9 · AlphaFold monomer V2.0 prediction for 4,4'-diapophytoene synthase (A9JQL9) · 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 A9JQL9
- Elsewhere: RCSB PDB 4F6V · PDBe 4F6V · UniProt A9JQL9
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