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Ligand · I01

I01 · (4R)-4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3R)-3-[(pyridine-4-carbonyl)amino]-azepan-4-yl ester

I01, (4R)-4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3R)-3-[(pyridine-4-carbonyl)amino]-azepan-4-yl ester (C27 H26 F N3 O6, 507.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding…

Component
I01
Formula
C27 H26 F N3 O6
Class
ligand
Structures
2
PDB entries
1

Binding sites

I01 in 2 structures; the first of them:

  • 1SVE · Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1 · I01 A351 · binds LEU49, GLY50, THR51, GLY52, SER53, PHE54, GLY55, ARG56 and 22 more
  • 1SVE · Crystal structure of protein kinase a in complex with azepane derivative 1 · I01 A351 · binds LEU49, GLY50, THR51, GLY52, SER53, PHE54, GLY55, ARG56 and 22 more

Residues it binds most

GLU 2, GLY 2, LEU 2, PHE 2, THR 2, HIS 2, VAL 2, ALA 2, ARG 2, ASN 2 (residue and the binding sites it lines).

Found with

  • MG8 · N-octanoyl-N-methylglucamine
  • NA · Sodium ion

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