Author results

1QUR
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HUMAN ALPHA-THROMBIN IN COMPLEX WITH BIVALENT, BENZAMIDINE-BASED SYNTHETIC INHIBITOR
Descriptor:HUMAN THROMBIN (ALPHA CHAIN), HUMAN THROMBIN (BETA CHAIN), BIVALENT INHIBITOR (BZA-2 HIRULOG)
Authors:Renatus, M., Steinmetzer, T.
Deposit date:1999-07-02
Release date:1999-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and evaluation of novel bivalent thrombin inhibitors based on amidinophenylalanines.
Eur.J.Biochem., 265, 1999
3UTU
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HIGH AFFINITY INHIBITOR OF HUMAN THROMBIN
Descriptor:Thrombin light chain, Thrombin heavy chain, Hirudin variant-1, ...
Authors:Baum, B., Steinmetzer, T., Heine, A., Klebe, G.
Deposit date:2011-11-26
Release date:2012-08-29
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Chemmedchem, 7, 2012
5K0H
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HUMAN FACTOR XA IN COMPLEX WITH SYNTHETIC INHIBITOR BENZYLSULFONYL-DSER(BENZYL)-GLY-4-AMIDINOBENZYLAMIDE
Descriptor:Coagulation factor X, CALCIUM ION, O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
Authors:Steinmetzer, T.
Deposit date:2016-05-17
Release date:2016-07-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:New substrate analogue inhibitors of factor Xa containing 4-amidinobenzylamide as P1 residue: part 1.
Medicinal Chemistry, 2, 2006
5EG4
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BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, SULFATE ION, ...
Authors:Knoerlein, A., Wagner, S., Heine, A., Steinmetzer, T., Klebe, G.
Deposit date:2015-10-26
Release date:2016-07-13
Last modified:2016-07-27
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
1EB1
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COMPLEX STRUCTURE OF HUMAN THROMBIN WITH N-METHYL-ARGININE INHIBITOR
Descriptor:PEPTIDE INHIBITOR, THROMBIN HEAVY CHAIN, THROMBIN LIGHT CHAIN, ...
Authors:Friedrich, R., Steinmetzer, T., Bode, W.
Deposit date:2001-07-18
Release date:2002-01-28
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Methyl Group of N(Alpha)(Me)Arg-Containing Peptides Disturbs the Active-Site Geometry of Thrombin, Impairing Efficient Cleavage
J.Mol.Biol., 316, 2002
1SC8
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UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN-J435 COMPLEX
Descriptor:plasminogen activator, urokinase, SULFATE ION, ...
Authors:Schweinitz, A., Steinmetzer, T., Banke, I.J., Arlt, M.J.E., Stuerzebecher, A., Schuster, O., Geissler, A., Giersiefen, H., Zeslawska, E., Jacob, U., Kruger, A., Stuerzebecher, J.
Deposit date:2004-02-12
Release date:2004-06-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
1VJ9
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UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN-JT464 COMPLEX
Descriptor:plasminogen activator, urokinase, SULFATE ION, ...
Authors:Schweinitz, A., Steinmetzer, T., Banke, I.J., Arlt, M.J.E., Stuerzebecher, A., Schuster, O., Geissler, A., Giersiefen, H., Zeslawska, E., Jacob, U., Kruger, A., Stuerzebecher, J.
Deposit date:2004-02-03
Release date:2004-06-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
1VJA
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UROKINASE PLASMINOGEN ACTIVATOR B-CHAIN-JT463 COMPLEX
Descriptor:plasminogen activator, urokinase, SULFATE ION, ...
Authors:Schweinitz, A., Steinmetzer, T., Banke, I.J., Arlt, M.J.E., Stuerzebecher, A., Schuster, O., Geissler, A., Giersiefen, H., Zeslawska, E., Jacob, U., Kruger, A., Stuerzebecher, J.
Deposit date:2004-02-03
Release date:2004-06-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
J.Biol.Chem., 279, 2004
2YOL
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WEST NILE VIRUS NS2B-NS3 PROTEASE IN COMPLEX WITH 3,4- DICHLOROPHENYLACETYL-LYS-LYS-GCMA
Descriptor:SERINE PROTEASE SUBUNIT NS2B, SERINE PROTEASE NS3, CHLORIDE ION, ...
Authors:Hammamy, M.Z., Haase, C., Hammami, M., Hilgenfeld, R., Steinmetzer, T.
Deposit date:2012-10-25
Release date:2013-03-27
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus Ns2B-Ns3 Protease.
Chemmedchem, 8, 2013
3EQ0
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THROMBIN INHIBITOR
Descriptor:Thrombin Light Chain, Thrombin Heavy Chain, Hirudin variant-1, ...
Authors:Baum, B., Heine, A., Klebe, G., Steinmetzer, T.
Deposit date:2008-09-30
Release date:2009-08-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Thrombin Inhibition
To be Published
4MTB
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BOVINE TRYPSIN IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide, ...
Authors:Wagner, S., Heine, A., Steinmetzer, T.
Deposit date:2013-09-19
Release date:2014-12-24
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:X-ray structure of trypsin-inhibitor-complex
To be Published
5JXG
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STRUCTURE OF THE UNLIGANDED FORM OF THE PROPROTEIN CONVERTASE FURIN.
Descriptor:Furin, CALCIUM ION, SODIUM ION, ...
Authors:Dahms, S.O., Arciniega, M., Steinmetzer, T., Huber, R., Than, M.E.
Deposit date:2016-05-13
Release date:2016-10-05
Last modified:2016-10-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JXH
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STRUCTURE THE PROPROTEIN CONVERTASE FURIN IN COMPLEX WITH META-GUANIDINOMETHYL-PHAC-RVR-AMBA AT 2.0 ANGSTROM RESOLUTION.
Descriptor:Furin, 2UC-ARG-VAL-ARG-00S, CALCIUM ION, ...
Authors:Dahms, S.O., Arciniega, M., Steinmetzer, T., Huber, R., Than, M.E.
Deposit date:2016-05-13
Release date:2016-10-05
Last modified:2016-10-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JXI
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STRUCTURE OF THE UNLIGANDED FORM OF THE PROPROTEIN CONVERTASE FURIN IN PRESENCE OF EDTA.
Descriptor:Furin, CALCIUM ION, SODIUM ION, ...
Authors:Dahms, S.O., Arciniega, M., Steinmetzer, T., Huber, R., Than, M.E.
Deposit date:2016-05-13
Release date:2016-10-05
Last modified:2016-10-19
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JXJ
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STRUCTURE OF THE PROPROTEIN CONVERTASE FURIN COMPLEXED TO META-GUANIDINOMETHYL-PHAC-RVR-AMBA IN PRESENCE OF EDTA
Descriptor:Furin, 2UC-ARG-VAL-ARG-00S, CALCIUM ION, ...
Authors:Dahms, S.O., Arciniega, M., Steinmetzer, T., Huber, R., Than, M.E.
Deposit date:2016-05-13
Release date:2016-10-05
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the unliganded form of the proprotein convertase furin suggests activation by a substrate-induced mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
2GV6
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CRYSTAL STRUCTURE OF MATRIPTASE WITH INHIBITOR CJ-730
Descriptor:Suppressor of tumorigenicity 14, (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
Authors:Bode, W.
Deposit date:2006-05-02
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase.
J.Med.Chem., 49, 2006
2GV7
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STRUCTURE OF MATRIPTASE IN COMPLEX WITH INHIBITOR CJ-672
Descriptor:Suppressor of tumorigenicity 14, (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
Authors:Bode, W.
Deposit date:2006-05-02
Release date:2006-06-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase.
J.Med.Chem., 49, 2006
3PLB
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BOVINE TRYPSIN VARIANT X(TRIPLEILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, BENZAMIDINE, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-11-15
Release date:2011-12-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PLK
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BOVINE TRYPSIN VARIANT X(TRIPLEILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, ...
Authors:Tziridis, A., Neumann, P., Braeuer, U., Kolenko, P., Stubbs, M.T.
Deposit date:2010-11-15
Release date:2011-12-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PLP
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BOVINE TRYPSIN VARIANT X(TRIPLEILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, ...
Authors:Tziridis, A., Neumann, P., Braeuer, U., Kolenko, P., Stubbs, M.T.
Deposit date:2010-11-15
Release date:2011-12-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PM3
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BOVINE TRYPSIN VARIANT X(TRIPLEILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-11-16
Release date:2011-12-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PMJ
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BOVINE TRYPSIN VARIANT X(TRIPLEILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-11-17
Release date:2011-11-23
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PWB
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BOVINE TRYPSIN VARIANT X(TRIPLEGLU217ILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, BENZAMIDINE, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-12-08
Release date:2011-12-21
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PWC
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BOVINE TRYPSIN VARIANT X(TRIPLEGLU217ILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-12-08
Release date:2011-12-21
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
3PYH
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BOVINE TRYPSIN VARIANT X(TRIPLEGLU217ILE227) IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Cationic trypsin, CALCIUM ION, 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, ...
Authors:Tziridis, A., Neumann, P., Kolenko, P., Stubbs, M.T.
Deposit date:2010-12-13
Release date:2011-12-21
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014