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Ligand · D16

D16 · Tomudex

D16, Tomudex (C21 H22 N4 O6 S, 458.5 g/mol), in the MolNFT structures on GenesisL1: bound in 9 records (9 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.

Component
D16
Formula
C21 H22 N4 O6 S
Class
ligand
Structures
9
PDB entries
9

Binding sites

D16 in 9 structures; the first of them:

  • 1HVY · Human thymidylate synthase complexed with dUMP and Raltitrexed, an antifolate drug, is in… · D16 A414 · binds LYS77, PHE80, GLU87, ILE108, TRP109, ASN112, LEU192, ASP218 and 7 more
  • 1I00 · Crystal structure of human thymidylate synthase, ternary complex with dump and tomudex · D16 A315 · binds PHE80, GLU87, ILE108, ASP218, LEU221, GLY222, PHE225, TYR258
  • 1RTS · Thymidylate synthase from rat in ternary complex with dump and tomudex · D16 A309 · binds PHE74, GLU81, ILE102, TRP103, ASP212, LEU215, GLY216, PHE219 and 1 more
  • 5NOO · Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP and Tomudex · D16 A402 · binds TYR82, LYS109, ILE110, ASP220, LEU223, GLY224, PHE227, ASN228 and 1 more
  • 5X5Q · Human thymidylate synthase complexed with dUMP and raltitrexed · D16 A402 · binds LYS77, PHE80, GLU87, ILE108, TRP109, ASN112, ASP218, LEU221 and 9 more
  • 6K7S · Crystal structure of thymidylate synthase from shrimp · D16 A302 · binds LYS53, PHE56, ILE84, ASP194, LEU197, GLY198, PHE201, ASN202 and 3 more
  • 6ZXO · Crystal structure of His-tagged human thymidylate synthase (HT-hTS) in complex with FdUMP… · D16 A401 · binds PHE80, GLU87, ILE108, TRP109, ASP218, LEU221, GLY222, PHE225 and 4 more
  • 7XYK · Structure of WSSV thymidylate synthase in complex with dUMP and raltitrexed · D16 A302 · binds PHE55, GLU62, ILE83, TRP84, ASN87, LEU167, ASP193, LEU196 and 10 more
  • 8GKF · Phosphopantetheinyl transferase PptT from Mycobacterium tuberculosis in complex with… · D16 A301 · binds ARG48, PHE52, VAL55, ARG56, LYS75, ASP77, LYS78, GLY79 and 12 more

Residues it binds most

PHE 39, LEU 39, GLY 39, LYS 25, TYR 39, ASN 25, ASP 37, ILE 30, GLU 31, TRP 29 (residue and the binding sites it lines).

Found with

  • UMP · 2'-deoxyuridine 5'-monophosphate
  • UFP · 5-fluoro-2'-deoxyuridine-5'-monophosphate
  • SO4 · Sulfate ion
  • BME · Beta-mercaptoethanol
  • EDO · 1,2-ethanediol

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