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Ligand · ESI

ESI · 4-iodobenzo[b]thiophene-2-carboxamidine

ESI, 4-iodobenzo[b]thiophene-2-carboxamidine (C9 H8 I N2 S +1, 303.1 g/mol), in the MolNFT structures on GenesisL1: bound in 12 records (6 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the…

Component
ESI
Formula
C9 H8 I N2 S +1
Class
ligand
Structures
12
PDB entries
6

Binding sites

ESI in 12 structures; the first of them:

  • 1C5N · Structural basis for selectivity of a small molecule, S1-binding, sub-micromolar… · ESI H522 · binds ASP189, ALA190, CYS191, GLU192, SER195, VAL213, SER214, TRP215 and 5 more
  • 1C5Q · Structural basis for selectivity of a small molecule, S1-binding, sub-micromolar… · ESI A246 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5R · Structural basis for selectivity of a small molecule, S1-binding, sub-micromolar… · ESI A246 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5W · Structural basis for selectivity of a small molecule, S1-binding, sub-micromolar… · ESI B251 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5X · Structural basis for selectivity of a small molecule, S1-binding, sub-micromolar… · ESI B251 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 7 more
  • 1O5B · Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an… · ESI B251 · binds ASP189, ALA190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5N · Structural basis for selectivity of a small molecule, S1-binding, sub- micromolar… · ESI H522 · binds ASP189, ALA190, CYS191, GLU192, SER195, VAL213, SER214, TRP215 and 5 more
  • 1C5Q · Structural basis for selectivity of a small molecule, S1-binding, sub- micromolar… · ESI A246 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5R · Structural basis for selectivity of a small molecule, S1-binding, sub- micromolar… · ESI A246 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5W · Structural basis for selectivity of a small molecule, S1-binding, sub- micromolar… · ESI B251 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more
  • 1C5X · Structural basis for selectivity of a small molecule, S1-binding, sub- micromolar… · ESI B251 · binds ASP189, SER190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 7 more
  • 1O5B · Dissecting and designing inhibitor selectivity determinants at the S1 site using an… · ESI B251 · binds ASP189, ALA190, CYS191, GLN192, SER195, VAL213, SER214, TRP215 and 6 more

Residues it binds most

GLY 12, SER 12, CYS 12, ASP 12, TRP 12, VAL 12, GLN 10, ALA 6, ARG 6, GLU 2 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • FLC · Citrate anion
  • NA · Sodium ion
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • CIT · Citric acid

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