Ligand · 66I

66I · {(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl) propanoyl]sulfamate (non-preferred name)

66I, {(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl) propanoyl]sulfamate (non-preferred name) (C20 H23 F2 N7 O9 S, 575.5 g/mol), in the…

Component: 66I
Formula: C20 H23 F2 N7 O9 S
Class: ligand
Structures: 5
PDB entries: 3

Binding sites

66I in 5 structures; the first of them:

7ROT · Plasmodium falciparum tyrosyl-tRNA synthetase, S234C mutant, in complex with ML901-Tyr · 66I A401 · binds TYR60, ASP61, GLY62, PHE63, GLU64, HIS70, ALA72, GLN73 and 16 more
7ROU · Structure of human tyrosyl tRNA synthetase in complex with ML901-Tyr · 66I A401 · binds TYR39, TRP40, GLY41, THR42, ALA43, HIS49, ALA51, TYR52 and 18 more
7ROS · Plasmodium falciparum tyrosyl-tRNA synthetase in complex with ML901- tyr · 66I A401 · binds TYR60, ASP61, GLY62, PHE63, GLU64, HIS70, ALA72, GLN73 and 16 more
7ROT · Plasmodium falciparum tyrosyl-tRNA synthetase, S234C mutant, in complex with ML901-tyr · 66I A401 · binds TYR60, ASP61, GLY62, PHE63, GLU64, HIS70, ALA72, GLN73 and 15 more
7ROU · Structure of human tyrosyl tRNA synthetase in complex with ML901-tyr · 66I A401 · binds TYR39, TRP40, GLY41, THR42, ALA43, HIS49, TYR52, VAL54 and 16 more

Residues it binds most

GLN 8, GLY 8, ASP 8, TYR 8, ALA 8, HIS 8, LEU 8, PHE 6, MET 8, TRP 8 (residue and the binding sites it lines).

Found with

MG · Magnesium ion
CL · Chloride ion
SO4 · Sulfate ion

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