1NMY
 
 | | Crystal structure of human thymidylate kinase with FLTMP and AppNHp | | Descriptor: | 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N, Segura-Pena, D, Meier, C, Veit, T, Monnerjahn, M, Konrad, M, Lavie, A. | | Deposit date: | 2003-01-12 | | Release date: | 2003-03-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of human thymidylate kinase in complex with prodrugs:
implications for the structure-based design of novel compounds
Biochemistry, 42, 2003
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1NMX
 | | Crystal structure of human thymidylate kinase with FLTMP and ADP | | Descriptor: | 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N, Segura-Pena, D, Meier, C, Veit, T, Monnerjahn, M, Konrad, M, Lavie, A. | | Deposit date: | 2003-01-12 | | Release date: | 2003-03-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of human thymidylate kinase in complex with prodrugs:
implications for the structure-based design of novel compounds
Biochemistry, 42, 2003
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1NN1
 | | Crystal structure of human thymidylate kinase with ddTMP and AppNHp | | Descriptor: | 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Ostermann, N, Segura-Pena, D, Meier, C, Veit, T, Monnerjahn, M, Konrad, M, Lavie, A. | | Deposit date: | 2003-01-12 | | Release date: | 2003-03-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of human thymidylate kinase in complex with prodrugs:
implications for the structure-based design of novel compounds
Biochemistry, 42, 2003
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1NN3
 | | Crystal structure of human thymidylate kinase with d4TMP + ADP | | Descriptor: | 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ostermann, N, Segura-Pena, D, Meier, C, Veit, T, Monnerjahn, M, Konrad, M, Lavie, A. | | Deposit date: | 2003-01-12 | | Release date: | 2003-03-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of human thymidylate kinase in complex with prodrugs:
implications for the structure-based design of novel compounds
Biochemistry, 42, 2003
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4PYV
 | | Crystal structure of renin in complex with compound4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Renin, ... | | Authors: | Ostermann, N, Zink, F. | | Deposit date: | 2014-03-28 | | Release date: | 2014-10-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
ACS Med Chem Lett, 5, 2014
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5CS2
 | | Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A | | Descriptor: | CHLORIDE ION, Cyclomarin A, Histidine triad protein | | Authors: | Ostermann, N, Schmitt, E, Gerhartz, B, Hinniger, A, Delmas, C. | | Deposit date: | 2015-07-23 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Gift from Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites by Distinct Modes of Action.
Chembiochem, 16, 2015
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4N8E
 | | DPP4 complexed with compound 12a | | Descriptor: | 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
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4N8D
 | | DPP4 complexed with syn-7aa | | Descriptor: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
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1E2E
 | | Human thymidylate kinase complexed with thymidine monophosphate, adenosine diphosphate,a magnesium-ion and ALf3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | | Authors: | Ostermann, N, Schlichting, I, Brundiers, R, Konrad, M, Reinstein, J, Veit, T, Goody, R.S, Lavie, A. | | Deposit date: | 2000-05-22 | | Release date: | 2001-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insights Into the Phosphoryltransfer Mechanism of Human Thymidylate Kinase Gained from Crystal Structures of Enzyme Complexes Along the Reaction Coordinate
Structure, 8, 2000
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1E2Q
 | | Human thymidylate kinase complexed with TP5A and a magnesium-ion | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Ostermann, N, Schlichting, I, Brundiers, R, Konrad, M, Reinstein, J, Veit, T, Goody, R.S, Lavie, A. | | Deposit date: | 2000-05-23 | | Release date: | 2001-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights Into the Phosphoryltransfer Mechanism of Human Thymidylate Kinase Gained from Crystal Structures of Enzyme Complexes Along the Reaction Coordinate
Structure, 8, 2000
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1E2G
 | | Human thymidylate kinase complexed with ADP, TDP and a magnesium-ion | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, THYMIDINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N, Schlichting, I, Brundiers, R, Konrad, M, Reinstein, J, Veit, T, Goody, R.S, Lavie, A. | | Deposit date: | 2000-05-22 | | Release date: | 2001-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights Into the Phosphoryltransfer Mechanism of Human Thymidylate Kinase Gained from Crystal Structures of Enzyme Complexes Along the Reaction Coordinate
Structure, 8, 2000
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1E2D
 | | Human thymidylate kinase complexed with thymidine monophosphate, adenosine diphosphate and a magnesium-ion | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, THYMIDINE-5'-PHOSPHATE, ... | | Authors: | Ostermann, N, Schlichting, I, Brundiers, R, Konrad, M, Reinstein, J, Veit, T, Goody, R.S, Lavie, A. | | Deposit date: | 2000-05-22 | | Release date: | 2001-05-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights Into the Phosphoryltransfer Mechanism of Human Thymidylate Kinase Gained from Crystal Structures of Enzyme Complexes Along the Reaction Coordinate
Structure, 8, 2000
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1E2F
 | | Human thymidylate kinase complexed with thymidine monophosphate, adenosine diphosphate and a magnesium-ion | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Ostermann, N, Schlichting, I, Brundiers, R, Konrad, M, Reinstein, J, Veit, T, Goody, R.S, Lavie, A. | | Deposit date: | 2000-05-22 | | Release date: | 2001-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights Into the Phosphoryltransfer Mechanism of Human Thymidylate Kinase Gained from Crystal Structures of Enzyme Complexes Along the Reaction Coordinate
Structure, 8, 2000
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6FTZ
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 6 | | Descriptor: | Complement factor D, ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide | | Authors: | Ostermann, N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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6FTY
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5 | | Descriptor: | 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, Complement factor D, GLYCEROL | | Authors: | Ostermann, N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
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2EWY
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4GJ7
 | | Crystal structure of renin in complex with NVP-BCA079 (compound 12a) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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4GJB
 | | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | | Descriptor: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJ9
 | | Crystal structure of renin in complex with GP055321 (compound 4) | | Descriptor: | (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJA
 | | Crystal structure of renin in complex with NVP-AYL747 (compound 5) | | Descriptor: | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJC
 | | Crystal structure of renin in complex with NVP-BCH965 (compound 9) | | Descriptor: | (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJ5
 | | Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | | Descriptor: | (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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4GJ8
 | | Crystal structure of renin in complex with PKF909-724 (compound 3) | | Descriptor: | (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJ6
 | | Crystal structure of renin in complex with NVP-AYZ832 (compound 6a) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-03-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
J.Med.Chem., 56, 2013
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4GJD
 | | Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | | Descriptor: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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