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4ABH
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BU of 4abh by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ...
Authors:Newman, J, Peat, T.S.
Deposit date:2011-12-08
Release date:2012-02-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
4ABD
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BU of 4abd by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine, CALCIUM ION, ...
Authors:Newman, J, Peat, T.S.
Deposit date:2011-12-08
Release date:2012-02-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
4Y0Y
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BU of 4y0y by Molmil
Trypsin in complex with with BPTI
Descriptor: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
Authors:Loll, B, Ye, S, Berger, A.A, Muelow, U, Alings, C, Wahl, M.C, Koksch, B.
Deposit date:2015-02-06
Release date:2015-06-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Fluorine teams up with water to restore inhibitor activity to mutant BPTI.
Chem Sci, 6, 2015
8B53
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BU of 8b53 by Molmil
Structure of porcine pancreatic elastase bound to a fragment of a 4-azaindole inhibitor
Descriptor: 3-methylbenzoic acid, CALCIUM ION, Chymotrypsin-like elastase family member 1, ...
Authors:Ferraroni, M, Gerace, A.
Deposit date:2022-09-21
Release date:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
J.Mol.Struct., 1274, 2023
4ABA
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BU of 4aba by Molmil
Fragments bound to bovine trypsin for the SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ...
Authors:Newman, J, Peat, T.S.
Deposit date:2011-12-08
Release date:2012-02-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge.
J.Comput.Aided Mol.Des., 26, 2012
2A31
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BU of 2a31 by Molmil
Trypsin in complex with borate
Descriptor: BORATE ION, CALCIUM ION, GUANIDINE-3-PROPANOL, ...
Authors:Transue, T.R, Gabel, S.A, London, R.E.
Deposit date:2005-06-23
Release date:2006-07-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:NMR and crystallographic characterization of adventitious borate binding by trypsin.
Bioconjug.Chem., 17, 2006
8BO6
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BU of 8bo6 by Molmil
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2
Descriptor: (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ...
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
8BO7
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BU of 8bo7 by Molmil
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ...
Authors:Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A.
Deposit date:2022-11-14
Release date:2023-09-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
5TP0
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BU of 5tp0 by Molmil
Human mesotrypsin in complex with diminazene
Descriptor: BERENIL, CALCIUM ION, SULFATE ION, ...
Authors:Kayode, O, Soares, A, Radisky, E.S.
Deposit date:2016-10-19
Release date:2017-05-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
PLoS ONE, 12, 2017
6YIT
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BU of 6yit by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-04-01
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6R2W
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BU of 6r2w by Molmil
Crystal structure of the super-active FVIIa variant VYT in complex with tissue factor
Descriptor: CALCIUM ION, Coagulation factor VII, N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide, ...
Authors:Sorensen, A.B, Svensson, L.A, Gandhi, P.S.
Deposit date:2019-03-19
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Beating tissue factor at its own game: Design and properties of a soluble tissue factor-independent coagulation factor VIIa.
J.Biol.Chem., 295, 2020
5NAW
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BU of 5naw by Molmil
Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide]
Descriptor: (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D
Authors:Mac Sweeney, A, Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
4CRG
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BU of 4crg by Molmil
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Descriptor: 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide, COAGULATION FACTOR XI, GLYCEROL, ...
Authors:Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A.
Deposit date:2014-02-26
Release date:2015-02-11
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
2BVR
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BU of 2bvr by Molmil
Human thrombin complexed with fragment-based small molecules occupying the S1 pocket
Descriptor: 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE, ALPHA THROMBIN, HIRUDIN VARIANT-2
Authors:Neumann, T, Junker, H.-D, Keil, O, Burkert, K, Ottleben, H, Gamer, J, Sekul, R, Deppe, H, Feurer, A, Tomandl, D, Metz, G.
Deposit date:2005-07-04
Release date:2006-10-25
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Thrombin Inhibitor Fragments from Chemical Microarray Screening
Lett.Drug Des.Discovery, 2, 2005
5FCR
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BU of 5fcr by Molmil
MOUSE COMPLEMENT FACTOR D
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
2JKH
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BU of 2jkh by Molmil
Factor Xa - cation inhibitor complex
Descriptor: 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
Authors:Salonen, L.M, Bucher, C, Banner, D.W, Benz, J, Haap, W, Mary, J.L, Schweizer, W.B, Seiler, P, Kuster, O, Diederich, F.
Deposit date:2008-08-28
Release date:2009-01-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions.
Angew.Chem.Int.Ed.Engl., 48, 2009
3VXE
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BU of 3vxe by Molmil
Human alpha-thrombin-Bivalirudin complex at PD5.0
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, BIVALIRUDIN, Thrombin heavy chain, ...
Authors:Yamada, T, Kurihara, K, Masumi, K, Tamada, T, Tomoyori, K, Ohnishi, Y, Tanaka, I, Kuroki, R, Niimura, N.
Deposit date:2012-09-12
Release date:2013-09-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Neutron and X-ray crystallographic analysis of the human alpha-thrombin-bivalirudin complex at pD 5.0: protonation states and hydration structure of the enzyme-product complex
Biochim.Biophys.Acta, 1834, 2013
1S83
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BU of 1s83 by Molmil
PORCINE TRYPSIN COMPLEXED WITH 4-AMINO PROPANOL
Descriptor: 4-HYDROXYBUTAN-1-AMINIUM, CALCIUM ION, MAGNESIUM ION, ...
Authors:Transue, T.R, Krahn, J.M, Gabel, S.A, DeRose, E.F, London, R.E.
Deposit date:2004-01-30
Release date:2004-03-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Biochemistry, 43, 2004
6USY
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BU of 6usy by Molmil
COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936
Descriptor: 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain
Authors:Weihofen, W.A, Clark, K, Nunes, S.
Deposit date:2019-10-28
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
2UUF
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BU of 2uuf by Molmil
Thrombin-hirugen binary complex at 1.26A resolution
Descriptor: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ...
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-02
Release date:2007-09-04
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
5JZY
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BU of 5jzy by Molmil
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ...
Authors:Sandner, A, Heine, A, Klebe, G.
Deposit date:2016-05-17
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
3SI4
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BU of 3si4 by Molmil
Human Thrombin In Complex With UBTHR104
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ...
Authors:Biela, A, Heine, A, Klebe, G.
Deposit date:2011-06-17
Release date:2012-06-20
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
6FJT
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BU of 6fjt by Molmil
4-chloro-benzamidine in complex with thrombin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranylbenzenecarboximidamide, DIMETHYL SULFOXIDE, ...
Authors:Abazi, N, Heine, A, Klebe, G.
Deposit date:2018-01-23
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:4-chloro-benzamidine in complex with thrombin
To be published
2AGG
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BU of 2agg by Molmil
succinyl-AAPK-trypsin acyl-enzyme at 1.28 A resolution
Descriptor: CALCIUM ION, SULFATE ION, beta-trypsin, ...
Authors:Radisky, E.S, Lee, J.M, Lu, C.J, Koshland Jr, D.E.
Deposit date:2005-07-26
Release date:2006-05-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Insights into the serine protease mechanism from atomic resolution structures of trypsin reaction intermediates
Proc.Natl.Acad.Sci.USA, 103, 2006
3U8O
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BU of 3u8o by Molmil
Human thrombin complexed with D-Phe-Pro-D-Arg-D-Thr
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B.
Deposit date:2011-10-17
Release date:2012-05-23
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012

217705

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