Brand  (β version)

PDB ID: 3UPE

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
0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1h-indole-4-carboxylic acid PoSSuM
CA Calcium ion PoSSuM
GOL Glycerol PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 3UPE   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE inhibitor
Title : Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Release Data : 2012-11-21
Compound :
mol_id molecule chains synonym
1 Cationic trypsin A Beta-trypsin, Alpha-trypsin chain 1, Alpha-trypsin chain 2
ec: 3.4.21.4
mutation: N102E, L104Y, Y175S, P176S, G177F, Q178Y, S195A, V228F
Source :
mol_id organism_scientific organism_common expression_system
1 Bos taurus  (taxid:9913) Bovine Escherichia coli  (taxid:562)
expression_system_vector_type: PLASMID
expression_system_plasmid: pET3a
Authors : Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Keywords : Trypsin-like serine protease, HYDROLASE, PROTEIN BINDING, DUODENUM, HYDROLASE-HYDROLASE inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.54 Å )
Citation :

Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.

Tziridis, A.,Rauh, D.,Neumann, P.  et al.
(2014)  Biol.Chem.  395 : 891 - 903

PubMed: 25003390
DOI: 10.1515/hsz-2014-0158

Reaction

Chain : A
UniProt : P00760 (TRY1_BOVIN)
Reaction: EC: Evidence:
Physiological Direction:
Preferential cleavage: Arg-|-Xaa, Lys-|-Xaa. 3.4.21.4 -
-
Cofactor: Evidence: Note:
Ca(2+) - Binds 1 Ca(2+) ion per subunit.