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Ligand · NH5

NH5 · N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

NH5, N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide (C29 H38 Cl2 N4 O4, 577.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
NH5
Formula
C29 H38 Cl2 N4 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

NH5 in 2 structures; the first of them:

  • 3S7B · Structural Basis of Substrate Methylation and Inhibition of SMYD2 · NH5 A439 · binds THR105, LEU108, LEU141, LYS145, LEU148, ILE149, ALA177, VAL179 and 15 more
  • 3S7B · Structural basis of substrate methylation and inhibition of SMYD2 · NH5 A439 · binds THR105, LEU108, LEU141, LYS145, LEU148, ILE149, ALA177, VAL179 and 15 more

Residues it binds most

LEU 2, SER 2, THR 2, ALA 2, ASN 2, PHE 2, TYR 2, ASP 2, CYS 2, GLY 2 (residue and the binding sites it lines).

Found with

  • SAM · S-adenosylmethionine
  • ZN · Zinc ion
  • BU3 · (R,R)-2,3-butanediol

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