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Ligand · 3KK

3KK · S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3, 5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2, 4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate

3KK, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3, 5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2, 4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl}…

Component
3KK
Formula
C25 H42 N7 O18 P3 S
Class
ligand
Structures
8
PDB entries
4

Binding sites

3KK in 8 structures; the first of them:

  • 4R3U · Crystal structure of 2-Hydroxyisobutyryl-CoA Mutase · 3KK A802 · binds TYR76, THR78, MET79, SER82, ARG83, THR86, ARG88, ILE90 and 24 more
  • 7PT1 · Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) structure in complex with substrate… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 26 more
  • 7PT2 · Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493Q structure in complex with… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 26 more
  • 7PT3 · Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493A structure in complex with… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 25 more
  • 4R3U · Crystal structure of 2-hydroxyisobutyryl-CoA mutase · 3KK A802 · binds TYR76, THR78, MET79, SER82, ARG83, THR86, ARG88, ILE90 and 24 more
  • 7PT1 · Actinobacterial 2-hydroxyacyl-CoA lyase (achacl) structure in complex with substrate… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 26 more
  • 7PT2 · Actinobacterial 2-hydroxyacyl-CoA lyase (achacl) mutant E493Q structure in complex with… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 26 more
  • 7PT3 · Actinobacterial 2-hydroxyacyl-CoA lyase (achacl) mutant E493A structure in complex with… · 3KK A702 · binds GLN255, ARG258, GLY270, SER271, ALA272, ARG273, SER274, TYR292 and 25 more

Residues it binds most

GLY 12, ARG 16, LEU 12, GLN 16, SER 16, THR 16, TYR 16, ALA 16, HIS 16, ASP 16 (residue and the binding sites it lines).

Found with

  • TPW · 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
  • MG · Magnesium ion
  • 3HC · 3-hydroxybutanoyl-coenzyme A
  • 5AD · 5'-deoxyadenosine
  • B12 · Cobalamin

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