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Ligand · CFF

CFF · Caffeine

CFF, Caffeine (C8 H10 N4 O2, 194.2 g/mol), in the MolNFT structures on GenesisL1: bound in 45 records (39 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.

Component
CFF
Formula
C8 H10 N4 O2
Class
ligand
Structures
45
PDB entries
39

Binding sites

CFF in 45 structures; the first of them:

  • 5MZP · Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with… · CFF A2401 · binds ALA63, ILE66, VAL84, LEU85, PHE168, GLU169, MET177, TRP246 and 4 more
  • 5TAL · Structure of rabbit RyR1 (Caffeine/ATP/Ca2+ dataset, class 1&2) · CFF B5102 · binds GLU4239, ILE4242, PHE4671, TYR4715, TRP4716, ILE4996, TRP5011, TYR5014
  • 5TAM · Structure of rabbit RyR1 (Caffeine/ATP/Ca2+ dataset, class 4) · CFF B5102 · binds GLU4239, ILE4242, TRP4716, ILE4996, TRP5011, TYR5014
  • 5TAN · Structure of rabbit RyR1 (Caffeine/ATP/Ca2+ dataset, class 3) · CFF B5102 · binds GLU4239, ILE4242, TRP4716, ILE4996, TRP5011, TYR5014
  • 5TAT · Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 2) · CFF B5102 · binds GLU4239, ILE4242, PHE4671, TYR4715, TRP4716, ILE4996, TRP5011, TYR5014 and 1 more
  • 5TAV · Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 4) · CFF B5102 · binds GLU4239, ILE4242, PHE4671, TYR4715, TRP4716, ILE4996, TRP5011, TYR5014
  • 6ICP · Pseudomonas putida CBB5 NdmA QL mutant with caffeine · CFF A402 · binds ARG164, PHE168, PHE174, LEU182, LEU235, LEU248, PHE281, GLN282 and 2 more
  • 6JI0 · Structure of RyR2 (F/A/C/Ca2+ dataset) · CFF A5103 · binds PHE3715, ILE4198, TRP4646, ILE4927, TRP4942, TYR4945
  • 6JII · Structure of RyR2 (F/A/C/L-Ca2+/apo-CaM-M dataset) · CFF B6002 · binds PHE3715, GLU4195, ILE4198, TRP4646, ILE4927, TRP4942, TYR4945, GLN4946
  • 6JIU · Structure of RyR2 (F/A/C/L-Ca2+/Ca2+CaM dataset) · CFF A6003 · binds PHE3715, GLU4195, ILE4198, TRP4646, ILE4927, TRP4942, TYR4945
  • 6JIY · Structure of RyR2 (F/A/C/H-Ca2+/Ca2+CaM dataset) · CFF A6003 · binds ILE4198, TRP4646, ILE4927, TRP4942, TYR4945, GLN4946

Residues it binds most

TRP 117, ILE 96, PHE 97, TYR 88, GLU 102, LEU 34, THR 38, GLN 51, ALA 26, ARG 26 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • ATP · Adenosine-5'-triphosphate
  • CA · Calcium ion
  • SO4 · Sulfate ion
  • GOL · Glycerol
  • DMS · Dimethyl sulfoxide
  • FES · Fe2/s2 (inorganic) cluster
  • CLR · Cholesterol
  • GXU · 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl) benzo[f]benzimidazol-3-ium-4,9-dione
  • OLA · Oleic acid
  • PYR · Pyruvic acid
  • FE · Fe (III) ion

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