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Ligand · KDJ

KDJ · (1,1-difluoro-2-oxo-2-{[(1S,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl) phosphonic acid

KDJ, (1,1-difluoro-2-oxo-2-{[(1S,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl) phosphonic acid (C8 H19 F2 N O24 P6, 737.1 g/mol), in the MolNFT structures on GenesisL1: bound in 7 records (4 PDB entries). Every…

Component
KDJ
Formula
C8 H19 F2 N O24 P6
Class
ligand
Structures
7
PDB entries
4

Binding sites

KDJ in 7 structures; the first of them:

  • 6N5C · Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and… · KDJ A406 · binds LYS53, LYS54, SER102, ARG213, LYS214, LYS248, TYR250, ARG262 and 6 more
  • 7AUM · Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with 5-PCF2Am-InsP5 · KDJ A201 · binds ARG32, VAL34, SER52, SER53, ALA54, HIS55, ILE60, LYS63 and 7 more
  • 7MOG · Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity… · KDJ A501 · binds CYS92, GLY118, LYS120, SER150, LYS151, ARG152, GLY153, LYS154 and 4 more
  • 8G9D · Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5… · KDJ A401 · binds ARG10, LYS18, ARG20, SER39, SER40, ARG41, HIS42, ILE47 and 8 more
  • 6N5C · Crystal structure of the catalytic domain of PPIP5K2 in complex with amppnp and… · KDJ A406 · binds LYS53, LYS54, ARG213, LYS214, LYS248, ARG262, ARG273, GLU279 and 2 more
  • 7AUM · Yeast diphosphoinositol polyphosphate phosphohydrolase DDP1 in complex with 5-PCF2AM-INSP5 · KDJ A201 · binds ARG32, SER52, SER53, ILE60, LYS63, GLY64, GLY65, GLU84 and 4 more
  • 7MOG · Crystal structure of arabidopsis thaliana plant and fungi atypical dual specificity… · KDJ A501 · binds CYS92, GLY118, LYS120, SER150, LYS151, ARG152, GLY153, LYS154 and 3 more

Residues it binds most

ARG 9, LYS 9, GLY 7, SER 9, HIS 6, GLU 5, CYS 4, ILE 3, THR 2, ALA 1 (residue and the binding sites it lines).

Found with

  • ANP · Phosphoaminophosphonic acid-adenylate ester
  • MG · Magnesium ion
  • ACT · Acetate ion
  • EDO · 1,2-ethanediol

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