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MolNFT v1 · #91228 · protein

Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1112

4F6X: “Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1112”. X-ray diffraction, 2 ligands (ZYL, MG), 2 pockets (best druggability 0.77). MolNFT v1 #91228 on GenesisL1: 3D structure, binding sites and…

PDB
4F6X
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
ZYL, MG
Pockets
2 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ADehydrosqualene synthase (EC 2.5.1.96)protein28173% helix, 0% strandA9JQL9

Ligands and binding sites

  • ZYL · 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid · ligand · chains A
  • MG · Magnesium ion · metal · 3 copies · chains A
  • TAR · D(-)-tartaric acid · additive · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15130.770.8555ZYL, MG, TAR
2570.300.7515empty

Compared structures

  • 4F6X · 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

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