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Ligand · B2Q

B2Q · (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine

B2Q, (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine (C19 H30 N2 O2, 318.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its…

Component
B2Q
Formula
C19 H30 N2 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

B2Q in 2 structures; the first of them:

  • 3OC0 · Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-h… · B2Q A900 · binds ARG125, GLU205, GLU206, VAL207, SER209, PHE357, ARG358, TYR547 and 8 more
  • 3OC0 · Structure of human dpp-IV with hts hit (2S,3S,11BS)-3-butyl-9,10… · B2Q A900 · binds ARG125, GLU205, GLU206, VAL207, SER209, PHE357, ARG358, TYR547 and 8 more

Residues it binds most

TYR 4, VAL 4, GLU 4, SER 4, ARG 4, ASN 4, PHE 4, HIS 2, TRP 2 (residue and the binding sites it lines).

Found with

  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose

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