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Ligand · VXQ

VXQ · 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine

VXQ, 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine (C9 H11 N O, 149.2 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the…

Component
VXQ
Formula
C9 H11 N O
Class
ligand
Structures
3
PDB entries
2

Binding sites

VXQ in 3 structures; the first of them:

  • 4AB9 · Fragments bound to bovine trypsin for the SAMPL challenge · VXQ A1251 · binds HIS57, ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214 and 5 more
  • 7GRP · Crystal structure of SARS-CoV-2 main protease in complex with cpd-12 · VXQ A401 · binds HIS41, CYS44, THR45, MET49, TYR54, HIS164, MET165, VAL186 and 4 more
  • 4AB9 · Fragments bound to bovine trypsin for the sampl challenge · VXQ A1251 · binds HIS57, ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214 and 5 more

Residues it binds most

GLY 2, SER 2, CYS 3, GLN 3, HIS 3, ASP 3, VAL 3, MET 1, TRP 2, ARG 1 (residue and the binding sites it lines).

Found with

  • DMS · Dimethyl sulfoxide
  • CA · Calcium ion
  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • NA · Sodium ion
  • CL · Chloride ion

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