1OJR
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![BU of 1ojr by Molmil](/molmil-images/mine/1ojr) | L-rhamnulose-1-phosphate aldolase from Escherichia coli (mutant E192A) | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Dihydroxyacetone, GLYCEROL, ... | Authors: | Kroemer, M, Merkel, I, Schulz, G.E. | Deposit date: | 2003-07-15 | Release date: | 2003-09-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure and Catalytic Mechanism of L-Rhamnulose-1-Phosphate Aldolase. Biochemistry, 42, 2003
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1GT7
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![BU of 1gt7 by Molmil](/molmil-images/mine/1gt7) | L-rhamnulose-1-phosphate aldolase from Escherichia coli | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION | Authors: | Kroemer, M, Schulz, G.E. | Deposit date: | 2002-01-14 | Release date: | 2002-05-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Structure of L-Rhamnulose-1-Phosphate Aldolase (Class II) Solved by Low-Resolution Sir Phasing and 20-Fold Ncs Averaging Acta Crystallogr.,Sect.D, 58, 2002
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3KGA
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![BU of 3kga by Molmil](/molmil-images/mine/3kga) | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor | Descriptor: | 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Velcicky, J, Izaac, A, Be, C, Huppertz, C, Pflieger, D, Schlapbach, A, Scheufler, C. | Deposit date: | 2009-10-28 | Release date: | 2010-01-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy. Bioorg.Med.Chem.Lett., 20, 2010
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3M2W
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![BU of 3m2w by Molmil](/molmil-images/mine/3m2w) | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | Deposit date: | 2010-03-08 | Release date: | 2010-07-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II. Bioorg.Med.Chem.Lett., 20, 2010
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2FOM
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![BU of 2fom by Molmil](/molmil-images/mine/2fom) | Dengue Virus NS2B/NS3 Protease | Descriptor: | CHLORIDE ION, GLYCEROL, polyprotein | Authors: | Schiering, N, Kroemer, M, Renatus, M, Erbel, P, D'Arcy, A. | Deposit date: | 2006-01-13 | Release date: | 2006-03-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus. Nat.Struct.Mol.Biol., 13, 2006
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2HD5
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![BU of 2hd5 by Molmil](/molmil-images/mine/2hd5) | USP2 in complex with ubiquitin | Descriptor: | Polyubiquitin, Ubiquitin carboxyl-terminal hydrolase 2, ZINC ION | Authors: | Renatus, M, Kroemer, M. | Deposit date: | 2006-06-20 | Release date: | 2006-08-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Basis of Ubiquitin Recognition by the Deubiquitinating Protease USP2. Structure, 14, 2006
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2F7M
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![BU of 2f7m by Molmil](/molmil-images/mine/2f7m) | Crystal Structure of Unliganded Human FPPS | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F9K
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![BU of 2f9k by Molmil](/molmil-images/mine/2f9k) | Crystal structure of human FPPS in complex with Zoledronate and Zn2+ | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION, ZINC ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-06 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8C
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![BU of 2f8c by Molmil](/molmil-images/mine/2f8c) | Crystal structure of FPPS in complex with Zoledronate | Descriptor: | Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F92
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![BU of 2f92 by Molmil](/molmil-images/mine/2f92) | Crystal structure of human FPPS in complex with alendronate | Descriptor: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8Z
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![BU of 2f8z by Molmil](/molmil-images/mine/2f8z) | Crystal structure of human FPPS in complex with zoledronate and isopentenyl diphosphate | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl Diphosphate Synthase, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F89
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![BU of 2f89 by Molmil](/molmil-images/mine/2f89) | Crystal structure of human FPPS in complex with pamidronate | Descriptor: | Farnesyl Diphosphate Synthase, MANGANESE (II) ION, PAMIDRONATE, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F94
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![BU of 2f94 by Molmil](/molmil-images/mine/2f94) | Crystal structure of human FPPS in complex with ibandronate | Descriptor: | Farnesyl Diphosphate Synthase, IBANDRONATE, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2FP7
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![BU of 2fp7 by Molmil](/molmil-images/mine/2fp7) | |
3KRR
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![BU of 3krr by Molmil](/molmil-images/mine/3krr) | Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C. | Deposit date: | 2009-11-19 | Release date: | 2010-07-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805 Mol.Cancer Ther., 9, 2010
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4N8E
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![BU of 4n8e by Molmil](/molmil-images/mine/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
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![BU of 4n8d by Molmil](/molmil-images/mine/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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2PRN
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![BU of 2prn by Molmil](/molmil-images/mine/2prn) | RHODOPSEUDOMONAS BLASTICA PORIN, TRIPLE MUTANT E1M, E99W, A116W | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, PORIN | Authors: | Maveyraud, L, Schmid, B, Schulz, G.E. | Deposit date: | 1998-06-12 | Release date: | 1999-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Porin mutants with new channel properties. Protein Sci., 7, 1998
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4GJB
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![BU of 4gjb by Molmil](/molmil-images/mine/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
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![BU of 4gj9 by Molmil](/molmil-images/mine/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
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![BU of 4gja by Molmil](/molmil-images/mine/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
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![BU of 4gjc by Molmil](/molmil-images/mine/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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4GJD
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![BU of 4gjd by Molmil](/molmil-images/mine/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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4GJ8
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![BU of 4gj8 by Molmil](/molmil-images/mine/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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3PJC
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![BU of 3pjc by Molmil](/molmil-images/mine/3pjc) | Crystal structure of JAK3 complexed with a potent ATP site inhibitor showing high selectivity within the Janus kinase family | Descriptor: | 3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione, Tyrosine-protein kinase JAK3 | Authors: | Tavares, G.A, Thoma, G, Zerwes, H.-G, Kroemer, M. | Deposit date: | 2010-11-09 | Release date: | 2010-12-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of a Potent Janus Kinase 3 Inhibitor with High Selectivity within the Janus Kinase Family. J.Med.Chem., 54, 2011
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