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Ligand · 1F1

1F1 · 1H-indole-6-carboxylic acid

1F1, 1H-indole-6-carboxylic acid (C9 H7 N O2, 161.2 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 ligands found…

Component
1F1
Formula
C9 H7 N O2
Class
ligand
Structures
12
PDB entries
6

Binding sites

1F1 in 12 structures; the first of them:

  • 3KFR · HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of… · 1F1 B201 · binds TRP42, PRO44, LYS45, MET46, LYS55, VAL56, ARG57
  • 4EGO · The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid · 1F1 A502 · binds ARG92, SER95, ILE97, LEU98, VAL181, PHE182, PHE185, ARG243 and 4 more
  • 4EJ8 · Apo HIV Protease (PR) dimer in closed form with fragment 1F1 in the outside/top of flap · 1F1 A106 · binds TRP42, PRO44, LYS45, LYS55, VAL56, ARG57
  • 4EJD · HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in… · 1F1 A102 · binds TRP42, PRO44, LYS45, MET46, LYS55, VAL56, ARG57
  • 5CC7 · Crystal structure of Mycobacterium tuberculosis malate synthase in complex with… · 1F1 A802 · binds VAL118, ASP271, ASP274, SER275, ARG339, MET515, TRP541, ALA619 and 3 more
  • 5J4H · Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid · 1F1 A401 · binds MET169, TYR170, ILE171, ALA201, TYR202, ALA203, LEU214, GLN217 and 1 more
  • 3KFR · HIV protease (pr) dimer with inhibitor tl-3 bound and fragment 1F1 in the OUTSIDE/TOP of… · 1F1 B201 · binds TRP42, PRO44, LYS45, MET46, LYS55, VAL56, ARG57
  • 4EGO · The X-ray crystal structure of CYP199A4 in complex with indole-6- carboxylic acid · 1F1 A502 · binds ARG92, SER95, ILE97, LEU98, VAL181, PHE182, PHE185, ARG243 and 4 more
  • 4EJ8 · Apo HIV protease (pr) dimer in closed form with fragment 1F1 in the OUTSIDE/TOP of flap · 1F1 A106 · binds TRP42, PRO44, LYS45, LYS55, VAL56, ARG57
  • 4EJD · HIV protease (pr) dimer in closed form with pepstatin in active site and fragment 1F1 in… · 1F1 A102 · binds TRP42, PRO44, LYS45, MET46, LYS55, VAL56, ARG57
  • 5CC7 · Crystal structure of mycobacterium tuberculosis malate synthase in complex with… · 1F1 A802 · binds VAL118, ASP271, ASP274, SER275, ARG339, MET515, TRP541, ALA619 and 3 more
  • 5J4H · Structure of humanised rada-mutant HUMRADA22F in complex with indole- 6-carboxylic acid · 1F1 A401 · binds MET169, TYR170, ILE171, ALA201, TYR202, ALA203, LEU214, GLN217 and 1 more

Residues it binds most

ARG 26, PHE 10, SER 10, VAL 18, ALA 14, LEU 16, PRO 14, ASP 10, ILE 12, LYS 8 (residue and the binding sites it lines).

Found with

  • BME · Beta-mercaptoethanol
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol
  • 3TL · benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
  • HEM · Protoporphyrin IX containing Fe
  • CA · Calcium ion
  • MG · Magnesium ion
  • NA · Sodium ion
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • IVA · Isovaleric acid

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