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PDB: 124 results
3ZKN
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BU of 3zkn by Molmil
BACE2 FAB INHIBITOR COMPLEX
Descriptor: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, DIMETHYL SULFOXIDE, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3ZMG
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BU of 3zmg by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
Descriptor: BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M.
Deposit date:2013-02-08
Release date:2013-05-01
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease.
J.Med.Chem., 56, 2013
1TIM
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BU of 1tim by Molmil
STRUCTURE OF TRIOSE PHOSPHATE ISOMERASE FROM CHICKEN MUSCLE
Descriptor: TRIOSEPHOSPHATE ISOMERASE
Authors:Banner, D.W, Bloomer, A.C, Petsko, G.A, Phillips, D.C, Wilson, I.A.
Deposit date:1976-09-01
Release date:1976-10-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Atomic coordinates for triose phosphate isomerase from chicken muscle.
Biochem.Biophys.Res.Commun., 72, 1976
6EZP
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BU of 6ezp by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Descriptor: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL
Authors:Banner, D.W, Benz, J, Kuglstatter, A.
Deposit date:2017-11-16
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZX
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BU of 6ezx by Molmil
CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
Descriptor: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1
Authors:Banner, D.W, Benz, J, Kuglstatter, A.
Deposit date:2017-11-16
Release date:2018-04-11
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
1DAN
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BU of 1dan by Molmil
Complex of active site inhibited human blood coagulation factor VIIA with human recombinant soluble tissue factor
Descriptor: BLOOD COAGULATION FACTOR VIIA heavy chain, BLOOD COAGULATION FACTOR VIIA light chain, CACODYLATE ION, ...
Authors:Banner, D.W.
Deposit date:1997-03-05
Release date:1997-09-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of the complex of blood coagulation factor VIIa with soluble tissue factor.
Nature, 380, 1996
1DWE
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BU of 1dwe by Molmil
Crystallographic analysis at 3.0-Angstroms resolution of the binding to human thrombin of four active site-directed inhibitors
Descriptor: ALPHA-THROMBIN heavy chain, ALPHA-THROMBIN light chain, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1W0Y
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BU of 1w0y by Molmil
tf7a_3771 complex
Descriptor: 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE, BLOOD COAGULATION FACTOR VIIA, CACODYLATE ION, ...
Authors:Banner, D.W, D'Arcy, A, Groebke-Zbinden, K, Ackermann, J, Kirchhofer, D, Ji, Y.-H, Tschopp, T.B, Wallbaum, S, Weber, L.
Deposit date:2004-05-27
Release date:2005-01-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
1DWB
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BU of 1dwb by Molmil
CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), BENZAMIDINE, ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1DWD
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BU of 1dwd by Molmil
CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS
Descriptor: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1DWC
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BU of 1dwc by Molmil
CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUDIN IIIA, ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1TNR
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BU of 1tnr by Molmil
CRYSTAL STRUCTURE OF THE SOLUBLE HUMAN 55 KD TNF RECEPTOR-HUMAN TNF-BETA COMPLEX: IMPLICATIONS FOR TNF RECEPTOR ACTIVATION
Descriptor: TUMOR NECROSIS FACTOR BETA, TUMOR NECROSIS FACTOR RECEPTOR P55
Authors:Banner, D.W.
Deposit date:1994-05-09
Release date:1994-07-31
Last modified:2022-08-24
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal structure of the soluble human 55 kd TNF receptor-human TNF beta complex: implications for TNF receptor activation.
Cell(Cambridge,Mass.), 73, 1993
1W2K
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BU of 1w2k by Molmil
tf7a_4380 complex
Descriptor: (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE, BLOOD COAGULATION FACTOR VIIA, CACODYLATE ION, ...
Authors:Banner, D.W, D'Arcy, A, Groebke-Zbinden, K, Ackermann, J, Kirchhofer, D, Ji, Y.-H, Tschopp, T.B, Wallbaum, S, Weber, L.
Deposit date:2004-07-06
Release date:2005-06-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
5EZZ
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BU of 5ezz by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine
Descriptor: (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F03
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BU of 5f03 by Molmil
TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid
Descriptor: (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2
Authors:Banner, D, Benz, J, Joseph, C, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F00
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BU of 5f00 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
Descriptor: (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
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BU of 5ezx by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F02
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BU of 5f02 by Molmil
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
Descriptor: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F01
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BU of 5f01 by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
Descriptor: (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ...
Authors:Banner, D, Benz, J, Stihle, M, Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
1OYT
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BU of 1oyt by Molmil
COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR
Descriptor: (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ...
Authors:Banner, D.W, Olsen, J.A.
Deposit date:2003-04-07
Release date:2003-06-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Angew.Chem.Int.Ed.Engl., 42, 2003
2XBY
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BU of 2xby by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBW
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BU of 2xbw by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
2XBX
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BU of 2xbx by Molmil
Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor
Descriptor: (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Banner, D.W, Benz, J, Schlatter, D, Haap, W.
Deposit date:2010-04-15
Release date:2010-08-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
3ZKM
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BU of 3zkm by Molmil
BACE2 FAB COMPLEX
Descriptor: BETA-SECRETASE 2, DIMETHYL SULFOXIDE, FAB HEAVY CHAIN, ...
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-01-23
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
4BFB
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BU of 4bfb by Molmil
BACE2 XAPERONE COMPLEX
Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, XA4813
Authors:Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
Deposit date:2013-03-18
Release date:2013-05-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013

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