5LYI
 
 | | Crystal structure of 1 in complex with tafCPB | | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-09-28 | | Release date: | 2016-10-26 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
J. Med. Chem., 59, 2016
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5LYL
 | | Crystal structure of 1 in complex with tafCPB | | Descriptor: | (2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-09-28 | | Release date: | 2016-10-26 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
J. Med. Chem., 59, 2016
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5LYF
 | | Crystal structure of 1 in complex with tafCPB | | Descriptor: | (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid, Carboxypeptidase B, ZINC ION | | Authors: | Schreuder, H, Liesum, A, Loenze, P. | | Deposit date: | 2016-09-28 | | Release date: | 2016-10-26 | | Last modified: | 2016-12-21 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
J. Med. Chem., 59, 2016
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1IRA
 | | COMPLEX OF THE INTERLEUKIN-1 RECEPTOR WITH THE INTERLEUKIN-1 RECEPTOR ANTAGONIST (IL1RA) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, INTERLEUKIN-1 RECEPTOR, INTERLEUKIN-1 RECEPTOR ANTAGONIST | | Authors: | Schreuder, H.A, Tardif, C, Tramp-Kalmeyer, S, Soffientini, A, Sarubbi, E, Akeson, A, Bowlin, T, Yanofsky, S, Barrett, R.W. | | Deposit date: | 1998-04-09 | | Release date: | 1998-06-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A new cytokine-receptor binding mode revealed by the crystal structure of the IL-1 receptor with an antagonist.
Nature, 386, 1997
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2BMG
 | | Crystal structure of factor Xa in complex with 50 | | Descriptor: | 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE, CALCIUM ION, COAGULATION FACTOR X | | Authors: | Schreuder, H, Matter, H, Will, D.W, Nazare, M, Laux, V, Wehner, V, Loenze, P, Liesum, A. | | Deposit date: | 2005-03-14 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Requirements for Factor Xa Inhibition by 3-Oxybenzamides with Neutral P1 Substituents: Combining X-Ray Crystallography, 3D-Qsar and Tailored Scoring Functions
J.Med.Chem., 48, 2005
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1BZS
 | | CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909 | | Descriptor: | 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Schreuder, H, Brachvogel, V, Loenze, P. | | Deposit date: | 1998-11-04 | | Release date: | 2000-05-31 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis.
J.Med.Chem., 42, 1999
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1B0E
 | | CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146 | | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, CALCIUM ION, PROTEIN (ELASTASE) | | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | | Deposit date: | 1998-11-09 | | Release date: | 1998-11-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones.
J.Med.Chem., 41, 1998
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1B0F
 | | CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146 | | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (ELASTASE) | | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | | Deposit date: | 1998-11-09 | | Release date: | 1998-11-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones.
J.Med.Chem., 41, 1998
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1LPK
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 125. | | Descriptor: | 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER, Blood coagulation factor Xa, CALCIUM ION | | Authors: | Schreuder, H.A, Loenze, P, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
J.Med.Chem., 45, 2002
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1LQD
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 45. | | Descriptor: | 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE, Blood coagulation factor Xa, CALCIUM ION | | Authors: | Schreuder, H.A, Loenze, P, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-10 | | Release date: | 2003-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
J.Med.Chem., 45, 2002
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4RUB
 | | A CRYSTAL FORM OF RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE(SLASH)OXYGENASE FROM NICOTIANA TABACUM IN THE ACTIVATED STATE | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Schreuder, H, Cascio, D, Curmi, P.M.G, Eisenberg, D. | | Deposit date: | 1990-05-25 | | Release date: | 1992-10-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A crystal form of ribulose-1,5-bisphosphate carboxylase/oxygenase from Nicotiana tabacum in the activated state.
J.Mol.Biol., 197, 1987
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1LPG
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 79. | | Descriptor: | Blood coagulation factor Xa, CALCIUM ION, [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM | | Authors: | Schreuder, H.A, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
J.Med.Chem., 45, 2002
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1LPZ
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 41. | | Descriptor: | 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide, Blood coagulation factor Xa, CALCIUM ION | | Authors: | Schreuder, H.A, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
J.Biol.Chem., 45, 2002
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1LQE
 | | CRYSTAL STRUCTURE OF TRYPSIN IN COMPLEX WITH 79. | | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2002-05-10 | | Release date: | 2003-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides
as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
J.Med.Chem., 45, 2002
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2BHK
 | | Crystal structure of human growth and differentiation factor 5 (GDF5) | | Descriptor: | GROWTH DIFFERENTIATION FACTOR 5, ISOPROPYL ALCOHOL | | Authors: | Schreuder, H, Liesum, A, Pohl, J, Kruse, M, Koyama, M. | | Deposit date: | 2005-01-12 | | Release date: | 2005-03-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Recombinant Human Growth Differentiation Factor 5. Evidence for Interaction of the Type I and Type II Receptor Binding Sites.
Biochem.Biophys.Res.Commun., 329, 2005
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1PHH
 | | CRYSTAL STRUCTURE OF P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH ITS REACTION PRODUCT 3,4-DIHYDROXYBENZOATE | | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE | | Authors: | Schreuder, H.A, Drenth, J. | | Deposit date: | 1987-11-04 | | Release date: | 1988-04-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of p-hydroxybenzoate hydroxylase complexed with its reaction product 3,4-dihydroxybenzoate.
J.Mol.Biol., 199, 1988
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1ILR
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6MV4
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR IXa | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Vadivel, K, Schreuder, H.A, Liesum, A, Bajaj, S.P. | | Deposit date: | 2018-10-24 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Sodium-site in serine protease domain of human coagulation factor IXa: evidence from the crystal structure and molecular dynamics simulations study.
J. Thromb. Haemost., 17, 2019
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3DGV
 | | Crystal structure of thrombin activatable fibrinolysis inhibitor (TAFI) | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Anand, K, Pallares, I, Valnickova, Z, Christensen, T, Schreuder, H, Enghild, J. | | Deposit date: | 2008-06-16 | | Release date: | 2008-07-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of thrombin-activable fibrinolysis inhibitor (TAFI) provides the structural basis for its intrinsic activity and the short half-life of TAFIa.
J.Biol.Chem., 283, 2008
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4UIB
 | | Crystal structure of 3p in complex with tafCPB | | Descriptor: | (2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID, ACETATE ION, CARBOXYPEPTIDASE B, ... | | Authors: | Halland, N, Broenstrup, M, Czech, J, Czechtizky, W, Evers, A, Follmann, M, Kohlmann, M, Schiell, M, Kurz, M, Schreuder, H.A, Kallus, C. | | Deposit date: | 2015-03-27 | | Release date: | 2015-06-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) from Natural Product Anabaenopeptin.
J.Med.Chem., 58, 2015
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4UIA
 | | Crystal structure of 3a in complex with tafCPB | | Descriptor: | (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid, CARBOXYPEPTIDASE B, ZINC ION | | Authors: | Halland, N, Broenstrup, M, Czech, J, Czechtizky, W, Evers, A, Follmann, M, Kohlmann, M, Schiell, M, Kurz, M, Schreuder, H.A, Kallus, C. | | Deposit date: | 2015-03-27 | | Release date: | 2015-06-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) from Natural Product Anabaenopeptin.
J.Med.Chem., 58, 2015
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1CJ4
 | | MUTANT Q34T OF PARA-HYDROXYBENZOATE HYDROXYLASE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | | Authors: | Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1999-04-21 | | Release date: | 1999-04-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
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1CJ3
 | | MUTANT TYR38GLU OF PARA-HYDROXYBENZOATE HYDROXYLASE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | | Authors: | Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1999-04-21 | | Release date: | 1999-04-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
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1BGJ
 | | P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND HIS 162 REPLACED BY ARG (H162R), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1998-05-29 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants.
J.Biol.Chem., 273, 1998
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1BGN
 | | P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 269 REPLACED BY THR (R269T), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID | | Authors: | Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1998-05-29 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants.
J.Biol.Chem., 273, 1998
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