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Ligand · 6M5

6M5 · (4~{A}~{S},8~{A}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl) phenoxy]butoxy]phenyl]-4~{A},5,8,8~{A}-tetrahydrophthalazin-1-one

6M5, (4~{A}~{S},8~{A}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl) phenoxy]butoxy]phenyl]-4~{A},5,8,8~{A}-tetrahydrophthalazin-1-one (C33 H40 N6 O4, 584.7 g/mol), in the MolNFT structures on GenesisL1: bound in 3…

Component
6M5
Formula
C33 H40 N6 O4
Class
ligand
Structures
3
PDB entries
2

Binding sites

6M5 in 3 structures; the first of them:

  • 5LAQ · Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 · 6M5 A1005 · binds MET519, ASP564, LEU565, ASN567, TRP578, THR579, ILE582, MET583 and 7 more
  • 5LAQ · Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor npd-001 · 6M5 A1005 · binds MET519, ASP564, LEU565, ASN567, TRP578, THR579, ILE582, MET583 and 7 more
  • 5LBO · Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor npd-001 · 6M5 A1011 · binds TYR159, HIS160, MET273, ASP318, LEU319, ASN321, THR333, ILE336 and 8 more

Residues it binds most

MET 6, ILE 6, TYR 6, PHE 6, ASN 6, ASP 6, GLN 6, GLY 6, LEU 6, SER 6 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ZN · Zinc ion
  • ACT · Acetate ion
  • DTT · 2,3-dihydroxy-1,4-dithiobutane
  • EDO · 1,2-ethanediol
  • EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid
  • PEG · Di(hydroxyethyl)ether

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