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Structure paper

TitleCorrelating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Journal, issue, pagesBiol. Chem., Vol. 395, Page 891-903, Year 2014
Publish dateNov 15, 2010 (structure data deposition date)
AuthorsTziridis, A. / Rauh, D. / Neumann, P. / Kolenko, P. / Menzel, A. / Brauer, U. / Ursel, C. / Steinmetzer, P. / Sturzebecher, J. / Schweinitz, A. ...Tziridis, A. / Rauh, D. / Neumann, P. / Kolenko, P. / Menzel, A. / Brauer, U. / Ursel, C. / Steinmetzer, P. / Sturzebecher, J. / Schweinitz, A. / Steinmetzer, T. / Stubbs, M.T.
External linksBiol. Chem. / PubMed:25003390
MethodsX-ray diffraction
Resolution1.18 - 3.22 Å
Structure data

PDB-3plb:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-3plk:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-3plp:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-3pm3:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-3pmj:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-3pwb:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-3pwc:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3pyh:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3q00:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3unq:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-3uns:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3uop:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-3upe:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-3uqo:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3uqv:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3uuz:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3uwi:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-3uy9:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.22 Å

PDB-3v12:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3v13:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-BEN:
BENZAMIDINE

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-ANH:
METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE

ChemComp-BBA:
2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE

ChemComp-TFN:
N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide

ChemComp-PMJ:
N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide

ChemComp-CL:
Unknown entry

ChemComp-3YH:
3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide

ChemComp-PEU:
2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL / precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-0CA:
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid

ChemComp-0CB:
{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid

ChemComp-IMD:
IMIDAZOLE

Source
  • bos taurus (cattle)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Trypsin-like serine protease / PROTEIN BINDING / DUODENUM / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE / NONE

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