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Ligand · CB3

CB3 · 10-propargyl-5,8-dideazafolic acid

CB3, 10-propargyl-5,8-dideazafolic acid (C24 H23 N5 O6, 477.5 g/mol), in the MolNFT structures on GenesisL1: bound in 61 records (38 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the…

Component
CB3
Formula
C24 H23 N5 O6
Class
ligand
Structures
61
PDB entries
38

Binding sites

CB3 in 61 structures; the first of them:

  • 1AIQ · Crystal structure of thymidylate synthase R126E mutant · CB3 A266 · binds HIS51, SER54, GLU58, ILE79, TRP80, TRP83, LEU143, ASP169 and 9 more
  • 1AN5 · E. COLI thymidylate synthase in complex with CB3717 · CB3 A684 · binds HIS51, SER54, GLU58, ILE79, TRP80, TRP83, TYR94, LEU143 and 10 more
  • 1BQ1 · E. COLI thymidylate synthase mutant N177A in complex with CB3717 and 2'-deoxyuridine… · CB3 A566 · binds LYS48, HIS51, SER54, GLU58, ILE79, TRP80, TRP83, LEU143 and 9 more
  • 1CI7 · Ternary complex of thymidylate synthase from pneumocystis carinii · CB3 A768 · binds THR27, ARG56, VAL57, PHE58, GLU65, ILE86, ASN90, LEU170 and 9 more
  • 1DDU · E. COLI thymidylate synthase in complex with CB3717 and 2',5'-dideoxyuridine (ddurd) · CB3 A534 · binds LYS48, GLU58, ILE79, TRP80, TRP83, LEU143, ASP169, PHE171 and 8 more
  • 1DNA · D221(169)N mutant does not promote opening of the cofactor imidazolidine ring · CB3 A601 · binds ARG53, SER54, GLU58, THR78, ILE79, TRP80, TRP83, LEU143 and 8 more
  • 1FWM · Crystal structure of the thymidylate synthase R166Q mutant · CB3 A266 · binds LYS48, GLU58, THR78, ILE79, TRP80, TRP83, TYR94, LEU143 and 10 more
  • 1KCE · E. COLI thymidylate synthase mutant E58Q in complex with CB3717 and 2'-deoxyuridine… · CB3 A300 · binds HIS51, SER54, GLU58, THR78, ILE79, TRP80, TRP83, LEU143 and 9 more
  • 1KZJ · Crystal Structure of EcTS W80G/dUMP/CB3717 Complex · CB3 A301 · binds GLU58, THR78, ILE79, TRP83, LEU143, ASP169, LEU172, GLY173 and 9 more
  • 1LCA · Lactobacillus casei thymidylate synthase ternary complex with dump and CB3717 · CB3 A318 · binds ARG23, GLU60, ILE81, TRP82, TRP85, LEU195, ASP221, LEU224 and 5 more
  • 1NCE · Crystal structure of a ternary complex of E. coli thymidylate synthase D169C with dUMP… · CB3 A566 · binds HIS51, SER54, GLU58, ILE79, TRP80, TRP83, LEU143, CYS169 and 7 more
  • 1QZF · Crystal structure of DHFR-TS from Cryptosporidium hominis · CB3 A604 · binds ARG257, THR258, LYS284, ALA287, SER290, GLU294, ILE315, TRP316 and 11 more
  • 1TDU · E. COLI thymidylate synthase in complex with CB3717 and 2'-deoxyuridine (durd) · CB3 A302 · binds LYS48, ARG49, CYS50, HIS51, GLU58, ILE79, TRP80, TRP83 and 10 more
  • 1TRG · E. COLI thymidylate synthase in symmetric complex with CB3717 and 2'-deoxyuridine… · CB3 A566 · binds HIS51, SER54, GLU58, THR78, ILE79, TRP80, TRP83, LEU143 and 9 more
  • 1TVU · Contributions of orientation and hydrogen bonding to catalysis in asn-229 mutants of… · CB3 A318 · binds LYS50, LYS51, VAL52, PRO53, GLU60, ILE81, LEU195, HIS199 and 9 more
  • 1TVV · Contributions of orientation and hydrogen bonding to catalysis in asn-229 mutants of… · CB3 A318 · binds ARG23, ILE81, TRP85, LEU195, ASP221, LEU224, GLY225, PHE228 and 3 more
  • 1TVW · Contributions of orientation and hydrogen bonding to catalysis in asn-229 mutants of… · CB3 A318 · binds ARG23, LYS50, PRO53, ILE81, TRP85, LEU195, ASP221, LEU224 and 8 more
  • 1VZD · L. casei thymidylate synthase mutant E60Q ternary complex with fdump and CB3717 · CB3 A318 · binds GLN60, ILE81, TRP82, ASP221, LEU224, GLY225, PHE228, TYR261 and 4 more
  • 1VZE · L. casei thymidylate synthase mutant E60Q ternary complex with dump and CB3717 · CB3 A318 · binds ARG23, THR24, PRO53, LEU56, GLN60, HIS80, ILE81, LEU195 and 7 more
  • 1ZPR · E. COLI thymidylate synthase mutant E58Q in complex with CB3717 and 2'-deoxyuridine… · CB3 A300 · binds SER54, GLN58, THR78, ILE79, TRP80, TRP83, LEU143, ASP169 and 7 more
  • 2FTO · Y94F mutant of thymidylate synthase bound to thymidine-5'-phosphate and… · CB3 X266 · binds LYS48, HIS51, SER54, GLU58, THR78, ILE79, TRP80, TRP83 and 10 more

Residues it binds most

LEU 145, ILE 141, ASN 127, PHE 143, TRP 130, ALA 131, TYR 143, GLY 145, GLU 127, ASP 127 (residue and the binding sites it lines).

Found with

  • UMP · 2'-deoxyuridine 5'-monophosphate
  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • PO4 · Phosphate ion
  • FOL · Folic acid
  • FMT · Formic acid
  • MTX · Methotrexate
  • UMC · 2'-deoxy-5'-uridylic acid
  • BOD · 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
  • DDU · 2'-5'dideoxyuridine
  • DHF · Dihydrofolic acid
  • DUR · 2'-deoxyuridine
  • TMP · Thymidine-5'-phosphate

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