Brand  (β version)

PDB ID: 4E28

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
0MZ 2-{(2z,5s)-4-hydroxy-2-[(2e)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide PoSSuM
9MZ 2-{(5s)-2-[(2e)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
Code Name Show
CME S,S-(2-hydroxyethyl)thiocysteine
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 4E28   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE INHIBITOR
Title : Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor
Release Data : 2012-11-14
Compound :
mol_id molecule chains synonym
1 Thymidylate synthase A TS, TSase
ec: 2.1.1.45
fragment: UNP residues 26-311
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: TYMS, TS, OK/SW-cl.29
Authors : Tochowicz, A., Finer-Moore, J., Stroud, R.M., Costi, M.P.
Keywords : Human Thymidylate Synthase (hTS) inactive conformation, hTS-Inhibitor complex, TRANSFERASE-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.302 Å )
Citation :

Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase.

Carosati, E.,Tochowicz, A.,Marverti, G.  et al.
(2012)  J.Med.Chem.  55 : 10272 - 10276

PubMed: 23075414
DOI: 10.1021/jm300850v

Reaction

Chain : A
UniProt : P04818 (TYSY_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
(6R)-5,10-methylene-5,6,7,8-tetrahydrofolate + dUMP = 7,8- dihydrofolate + dTMP 2.1.1.45 PubMed:11278511
left-to-right