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Ligand · S00

S00 · N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

S00, N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide (C29 H39 N5 O4 S, 553.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5…

Component
S00
Formula
C29 H39 N5 O4 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

S00 in 2 structures; the first of them:

  • 3RM2 · Human Thrombin in complex with MI003 · S00 H1 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, GLU146, ILE174 and 13 more
  • 3RM2 · Human thrombin in complex with MI003 · S00 H1 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, GLU146, ILE174 and 13 more

Residues it binds most

GLU 2, GLY 2, CYS 2, SER 2, TRP 2, ALA 2, ASN 2, ASP 2, HIS 2, ILE 2 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • PO4 · Phosphate ion
  • GOL · Glycerol

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