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Ligand · TW3

TW3 · ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate

TW3, ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl]…

Component
TW3
Formula
C26 H42 N7 O17 P3 S
Class
ligand
Structures
5
PDB entries
5

Binding sites

TW3 in 5 structures; the first of them:

  • 8J4Z · Human 3-methylcrotonyl-CoA carboxylase in BCCP-CTS state with substrate · TW3 J801 · binds ARG78, ALA138, LYS141, GLY142, ALA144, GLY174, GLY175, ALA176 and 17 more
  • 8J99 · Human 3-methylcrotonyl-CoA carboxylase in BCS-mcoa state · TW3 B801 · binds ARG78, LYS141, GLY142, ALA144, SER173, GLY174, GLY175, ALA176 and 18 more
  • 8JXL · Human 3-methylcrotonyl-CoA carboxylase in MCCU state with MCoA · TW3 B601 · binds ARG78, LYS141, GLY142, ALA144, GLY174, GLY175, ALA176, TYR177 and 15 more
  • 8JXM · Human 3-methylcrotonyl-CoA carboxylase in BCCP-H2 state with MCoA · TW3 K601 · binds ARG78, LYS141, GLY142, ALA144, GLY174, GLY175, ALA176, TYR177 and 17 more
  • 8JXN · Human 3-methylcrotonyl-CoA carboxylase in BCCP-H1 state with MCoA · TW3 D602 · binds ARG78, LYS141, GLY142, ALA144, GLY174, GLY175, ALA176, TYR177 and 12 more

Residues it binds most

GLY 30, ALA 30, TYR 30, PHE 30, VAL 30, LEU 30, ARG 30, GLN 30, ILE 30, LYS 30 (residue and the binding sites it lines).

Found with

  • BTI · 5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-6-yl) pentanal

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