Brand  (β version)

PDB ID: 4ABG

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Ligands
Code Name Style Show Link
91B 1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine PoSSuM
CA Calcium ion PoSSuM
CL Chloride ion PoSSuM
EDO 1,2-ethanediol PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Structure summary

Code : 4ABG   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Fragments bound to bovine trypsin for the SAMPL challenge
Release Data : 2012-02-08
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
Source :
mol_id organism_scientific organism_common
1 BOS TAURUS  (taxid:9913) CATTLE
organ: PANCREAS
other_details: SIGMA
Authors : Newman, J., Peat, T.S.
Keywords : HYDROLASE, FRAGMENT SCREENING, MODELLING
Exp. method : X-RAY DIFFRACTION ( 1.52 Å )
Citation :

The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.

Newman, J.,Dolezal, O.,Fazio, V.  et al.
(2012)  J.Comput.Aided Mol.Des.  26 : 497

PubMed: 22187139
DOI: 10.1007/S10822-011-9521-2

Practical Aspects of the Sampl Challenge: Providing an Extensive Experimental Data Set for the Modeling Community.

Newman, J.,Fazio, V.J.,Caradoc-Davies, T.T.  et al.
(2009)  J.Biomol.Screen  14 : 1245

PubMed: 19822883
DOI: 10.1177/1087057109348220

Fragment Screening for the Modelling Community: Spr, Itc, and Crystallography

Dolezal, O.,Doughty, L.,Hattarki, M.K.  et al.
(2013)  Aust.J.Chem.  66 : 1507

DOI: 10.1071/CH13302

Reaction

Chain : A
UniProt : P00760 (TRY1_BOVIN)
Reaction: EC: Evidence:
Physiological Direction:
Preferential cleavage: Arg-|-Xaa, Lys-|-Xaa. 3.4.21.4 -
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