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Ligand · 0CA

0CA · 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid

0CA, 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid (C31 H35 N5 O3, 525.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
0CA
Formula
C31 H35 N5 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

0CA in 2 structures; the first of them:

  • 3UPE · Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor · 0CA A481 · binds GLU97, TYR99, PHE174, ASP189, ALA190, CYS191, GLN192, SER195 and 10 more
  • 3UPE · Bovine trypsin variant X(TRIPLEPHE227) in complex with small molecule inhibitor · 0CA A481 · binds GLU97, TYR99, PHE174, ASP189, ALA190, CYS191, GLN192, SER195 and 10 more

Residues it binds most

GLY 2, SER 2, CYS 2, PHE 2, TYR 2, ALA 2, ASP 2, GLN 2, GLU 2, TRP 2 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • SO4 · Sulfate ion
  • GOL · Glycerol

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