GL1X · GenesisL1 explorer

MolNFT v1 · #81896 · protein

Human squalene synthase in complex with 2-(1-{2-[(4R,6S)-8-chloro-6- (2,3-dimethoxyphenyl)-4H,6H-PYRROLO[1,2-A][4,1]BENZOXAZEPIN-4- YL]ACETYL}-4-PIPERIDINYL)ACETIC acid

3V66: “Human squalene synthase in complex with 2-(1-{2-[(4R,6S)-8-chloro-6…”. X-ray diffraction, 2 ligands (D3A, PO4), 1 pocket (best druggability 0.77). MolNFT v1 #81896 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
3V66
Type
protein
Length
335 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
D3A, PO4
Pockets
1 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ASqualene synthase (EC 2.5.1.21)protein33574% helix, 0% strandP37268

Ligands and binding sites

  • D3A · (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic 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

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
19450.770.7966D3A

Compared structures

  • 3V66 · HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)… · 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

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