2ORQ
 
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex | | Descriptor: | 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE, 4-(1H-IMIDAZOL-1-YL)PHENOL, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORR
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORT
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex | | Descriptor: | (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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1TL3
 | | Crystal structure of hiv-1 reverse transcriptase in complex with gw450557 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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2ORS
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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3K5D
 | | Crystal Structure of BACE-1 in complex with AHM178 | | Descriptor: | Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5G
 | | Human bace-1 complex with bjc060 | | Descriptor: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3SJT
 | | Crystal structure of human arginase I in complex with the inhibitor Me-ABH, Resolution 1.60 A, twinned structure | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate | | Authors: | Di Costanzo, L, Christianson, D.W. | | Deposit date: | 2011-06-21 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.597 Å) | | Cite: | Binding of alpha , alpha-disubstituted amino acids to arginase suggests new avenues for inhibitor design.
J.Med.Chem., 54, 2011
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7SXQ
 | | Plasmodium falciparum apicoplast DNA polymerase (exo-minus) without affinity tag | | Descriptor: | 1,2-ETHANEDIOL, Apicoplast DNA polymerase, CHLORIDE ION, ... | | Authors: | Nieto, N, Chheda, P, Kerns, R, Nelson, S, Honzatko, R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-10-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Promising antimalarials targeting apicoplast DNA polymerase from Plasmodium falciparum.
Eur.J.Med.Chem., 243, 2022
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2FDA
 | | Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | | Descriptor: | BICARBONATE ION, Coagulation factor XI, N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE, ... | | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | | Deposit date: | 2005-12-13 | | Release date: | 2006-04-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine
Bioorg.Med.Chem.Lett., 16, 2006
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1EPP
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA) | | Descriptor: | ENDOTHIAPEPSIN, N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide, SULFATE ION | | Authors: | Wallace, B.A, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
J.Med.Chem., 36, 1993
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1EPQ
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-133,450 (SOT PHE GLY+SCC GCL) | | Descriptor: | ENDOTHIAPEPSIN, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide, SULFATE ION | | Authors: | Dealwis, C, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
J.Med.Chem., 36, 1993
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1EX8
 | | CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE COMPLEXED WITH HP4A, THE TWO-SUBSTRATE-MIMICKING INHIBITOR | | Descriptor: | 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN, 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE, CHLORIDE ION, ... | | Authors: | Blaszczyk, J, Ji, X. | | Deposit date: | 2000-05-01 | | Release date: | 2001-05-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: synthesis and biochemical and crystallographic studies.
J.Med.Chem., 44, 2001
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3ZHZ
 | | Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue | | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]phosphonic acid | | Authors: | Bjorkelid, C, Jansson, A.M, Bergfors, T, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2012-12-30 | | Release date: | 2013-10-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
J.Med.Chem., 56, 2013
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3ZI0
 | | Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue | | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid | | Authors: | Bjorkelid, C, Jansson, A.M, Bergfors, T, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2012-12-30 | | Release date: | 2013-10-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
J.Med.Chem., 56, 2013
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1D0W
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3ZHX
 | | Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue | | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid | | Authors: | Bjorkelid, C, Jansson, A.M, Bergfors, T, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2012-12-30 | | Release date: | 2013-10-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
J.Med.Chem., 56, 2013
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1D1F
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3ZHY
 | | Structure of Mycobacterium tuberculosis DXR in complex with a di- substituted fosmidomycin analogue | | Descriptor: | 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Bjorkelid, C, Jansson, A.M, Bergfors, T, Unge, T, Mowbray, S.L, Jones, T.A. | | Deposit date: | 2012-12-30 | | Release date: | 2013-10-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dxr Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues.
J.Med.Chem., 56, 2013
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2H4G
 | | Crystal structure of PTP1B with monocyclic thiophene inhibitor | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W, Wan, Z.-K. | | Deposit date: | 2006-05-24 | | Release date: | 2006-08-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48.
Bioorg.Med.Chem.Lett., 16, 2006
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2H4K
 | | Crystal structure of PTP1B with a monocyclic thiophene inhibitor | | Descriptor: | 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Xu, W, Wan, Z.-K. | | Deposit date: | 2006-05-24 | | Release date: | 2006-08-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48.
Bioorg.Med.Chem.Lett., 16, 2006
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1D1E
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2F9U
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | | Deposit date: | 2005-12-06 | | Release date: | 2006-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
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2PE2
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