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Ligand · BBJ

BBJ · N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

BBJ, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide (C11 H13 Br F N7 O4 S, 438.2 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding…

Component
BBJ
Formula
C11 H13 Br F N7 O4 S
Class
ligand
Structures
8
PDB entries
4

Binding sites

BBJ in 8 structures; the first of them:

  • 5WN8 · Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine… · BBJ A502 · binds TYR126, CYS129, VAL130, PHE163, PHE164, SER167, PHE226, ARG231 and 8 more
  • 6E40 · Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric… · BBJ A502 · binds VAL125, TYR126, CYS129, VAL130, PHE163, PHE164, SER167, PHE226 and 9 more
  • 6IC2 · Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated… · BBJ A302 · binds ILE91, GLN92, HIS94, HIS96, GLU106, HIS119, VAL121, PHE131 and 10 more
  • 6VKG · Human carbonic anhydrase IX mimic with Epacadostat bound · BBJ A302 · binds GLN67, LEU91, GLN92, HIS94, HIS96, GLU106, HIS119, VAL121 and 11 more
  • 5WN8 · Structural insights into substrate and inhibitor binding sites in human indoleamine… · BBJ A502 · binds TYR126, CYS129, VAL130, PHE163, PHE164, SER167, PHE226, ARG231 and 6 more
  • 6E40 · Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric… · BBJ A502 · binds TYR126, CYS129, VAL130, PHE163, PHE164, SER167, PHE226, ARG231 and 8 more
  • 6IC2 · Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated… · BBJ A302 · binds ILE91, GLN92, HIS94, HIS96, GLU106, HIS119, VAL121, PHE131 and 5 more
  • 6VKG · Human carbonic anhydrase IX mimic with epacadostat bound · BBJ A302 · binds GLN67, LEU91, GLN92, HIS94, HIS96, HIS119, VAL121, VAL131 and 7 more

Residues it binds most

PHE 12, LEU 14, SER 12, HIS 12, VAL 14, GLY 11, ILE 12, ALA 10, ARG 10, CYS 10 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion
  • SO4 · Sulfate ion

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