1G05
| HETEROCYCLE-BASED MMP INHIBITOR WITH P2'SUBSTITUENTS | Descriptor: | 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1 PRECURSOR, ... | Authors: | Pikul, S, Dunham, K.M, Almstead, N.G, De, B, Natchus, M.G, Taiwo, Y.O, Williams, L.E, Hynd, B.A, Hsieh, L.C, Janusz, M.J. | Deposit date: | 2000-10-05 | Release date: | 2001-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Heterocycle-based MMP inhibitors with P2' substituents. Bioorg.Med.Chem.Lett., 11, 2001
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2OAG
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) with pyrrolidine-constrained phenethylamine 29g | Descriptor: | (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE, Dipeptidyl peptidase 4 | Authors: | Backes, B.J, Longenecker, K.L, Hamilton, G.L, Stewart, K.D, Lai, C, Kopecka, H. | Deposit date: | 2006-12-15 | Release date: | 2007-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit. Bioorg.Med.Chem.Lett., 17, 2007
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1D7X
| CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR. | Descriptor: | CALCIUM ION, N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE, STROMELYSIN-1 PRECURSOR, ... | Authors: | Cheng, M.Y, Natchus, M.G, De, B, Almstead, N.G, Pikul, S. | Deposit date: | 1999-10-20 | Release date: | 2000-10-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold. J.Med.Chem., 42, 1999
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7UAO
| Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-03-13 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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2AXF
| The Immunogenicity of a Viral Cytotoxic T Cell Epitope is controlled by its MHC-bound Conformation | Descriptor: | 10-mer peptide from BZLF1 trans-activator protein, ACETIC ACID, Beta-2-microglobulin, ... | Authors: | Tynan, F.E, Elhassen, D, Purcell, A.W, Burrows, J.M, Borg, N.A, Miles, J.J, Williamson, N.A, Green, K.J, Tellam, J, Kjer-Nielsen, L, McCluskey, J, Rossjohn, J, Burrows, S.R. | Deposit date: | 2005-09-05 | Release date: | 2005-11-29 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The immunogenicity of a viral cytotoxic T cell epitope is controlled by its MHC-bound conformation J.Exp.Med., 202, 2005
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6WY5
| CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2020-05-12 | Release date: | 2020-10-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.898 Å) | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase. Bioorg.Med.Chem., 28, 2020
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1DL7
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4RAD
| Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents | Descriptor: | (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | Authors: | Keough, D.T, Hockova, D, Janeba, Z, Wang, T.-H, Naesens, L, Edstein, M.D, Chavchich, M, Guddat, L.W. | Deposit date: | 2014-09-10 | Release date: | 2015-01-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aza-acyclic Nucleoside Phosphonates Containing a Second Phosphonate Group As Inhibitors of the Human, Plasmodium falciparum and vivax 6-Oxopurine Phosphoribosyltransferases and Their Prodrugs As Antimalarial Agents. J.Med.Chem., 58, 2015
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4QR4
| Brd4 Bromodomain 1 complex with its novel inhibitors | Descriptor: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | Deposit date: | 2014-06-30 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization J.Med.Chem., 58, 2015
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4RAO
| Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents | Descriptor: | (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | Authors: | Keough, D.T, Hockova, D, Janeba, Z, Wang, T.-H, Naesens, L, Edstein, M.D, Chavchich, M, Guddat, L.W. | Deposit date: | 2014-09-10 | Release date: | 2015-01-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.871 Å) | Cite: | Aza-acyclic Nucleoside Phosphonates Containing a Second Phosphonate Group As Inhibitors of the Human, Plasmodium falciparum and vivax 6-Oxopurine Phosphoribosyltransferases and Their Prodrugs As Antimalarial Agents. J.Med.Chem., 58, 2015
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2OGZ
| Crystal structure of DPP-IV complexed with Lilly aryl ketone inhibitor | Descriptor: | 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE, Dipeptidyl peptidase | Authors: | Timm, D.E. | Deposit date: | 2007-01-09 | Release date: | 2007-03-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of non-covalent dipeptidyl peptidase IV inhibitors which induce a conformational change in the active site. Bioorg.Med.Chem.Lett., 17, 2007
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2AXG
| The Immunogenicity of a Viral Cytotoxic T Cell Epitope is controlled by its MHC-bound Conformation | Descriptor: | 10-mer peptide from BZLF1 trans-activator protein, ACETIC ACID, Beta-2-microglobulin, ... | Authors: | Tynan, F.E, Elhassen, D, Purcell, A.W, Burrows, J.M, Borg, N.A, Miles, J.J, Williamson, N.A, Green, K.J, Tellam, J, Kjer-Nielsen, L, McCluskey, J, Rossjohn, J, Burrows, S.R. | Deposit date: | 2005-09-05 | Release date: | 2005-11-29 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The immunogenicity of a viral cytotoxic T cell epitope is controlled by its MHC-bound conformation J.Exp.Med., 202, 2005
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6H3Q
| Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide | Descriptor: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Ferraroni, M, Angeli, A, Supuran, C. | Deposit date: | 2018-07-19 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity. Eur.J.Med.Chem., 157, 2018
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4RAC
| Aza-acyclic nucleoside phosphonates containing a second phosphonate group as inhibitors of the human, Plasmodium falciparum and vivax 6-oxopurine phosphoribosyltransferases and their pro-drugs as antimalarial agents | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid | Authors: | Keough, D.T, Hockova, D, Janeba, Z, Wang, T.-H, Naesens, L, Edstein, M.D, Chavchich, M, Guddat, L.W. | Deposit date: | 2014-09-10 | Release date: | 2015-01-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Aza-acyclic Nucleoside Phosphonates Containing a Second Phosphonate Group As Inhibitors of the Human, Plasmodium falciparum and vivax 6-Oxopurine Phosphoribosyltransferases and Their Prodrugs As Antimalarial Agents. J.Med.Chem., 58, 2015
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1NYX
| Ligand binding domain of the human peroxisome proliferator activated receptor gamma in complex with an agonist | Descriptor: | (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID, peroxisome proliferator activated receptor gamma | Authors: | Ebdrup, S, Pettersson, I, Rasmussen, H.B, Deussen, H.-J, Frost Jensen, A, Mortensen, S.B, Fleckner, J, Pridal, L, Nygaard, L, Sauerberg, P. | Deposit date: | 2003-02-14 | Release date: | 2003-07-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Synthesis and biological and structural characterization of the dual-acting peroxisome proliferator-activated receptor alpha/gamma agonist ragaglitazar J.MED.CHEM., 46, 2003
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2OQI
| Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-constrained phenethylamine | Descriptor: | (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D, Backes, B.J, Lai, C, Lubben, T.H, Ballaron, S.J, Beno, D.W, Kempf-Grote, A.J, Sham, H.L, Trevillyan, J.M. | Deposit date: | 2007-01-31 | Release date: | 2007-04-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem., 50, 2007
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3KWJ
| Structure of human DPP-IV with (2S,3S,11bS)-3-(3-Fluoromethyl-phenyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | Descriptor: | (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 soluble form | Authors: | Hennig, M, Stihle, M, Thoma, R. | Deposit date: | 2009-12-01 | Release date: | 2010-09-15 | Last modified: | 2020-09-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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1SVG
| Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4 | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ALPHA FORM, N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE, ... | Authors: | Breitenlechner, C.B, Wegge, T, Berillon, L, Graul, K, Marzenell, K, Friebe, W.-G, Thomas, U, Schumacher, R, Huber, R, Engh, R.A, Masjost, B. | Deposit date: | 2004-03-29 | Release date: | 2005-03-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-based optimization of novel azepane derivatives as PKB inhibitors J.Med.Chem., 47, 2004
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1SVH
| Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 8 | Descriptor: | (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Breitenlechner, C.B, Wegge, T, Berillon, L, Graul, K, Marzenell, K, Friebe, W.G, Thomas, U, Schumacher, R, Huber, R, Engh, R.A, Masjost, B. | Deposit date: | 2004-03-29 | Release date: | 2005-03-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based optimization of novel azepane derivatives as PKB inhibitors J.Med.Chem., 47, 2004
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2QD9
| P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds | Descriptor: | 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione, Mitogen-activated protein kinase 14 | Authors: | Sack, J.S. | Deposit date: | 2007-06-20 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds. Bioorg.Med.Chem.Lett., 17, 2007
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1N2R
| A natural selected dimorphism in HLA B*44 alters self, peptide reportoire and T cell recognition. | Descriptor: | ACETIC ACID, Beta-2-microglobulin, HLA DPA*0201 PEPTIDE, ... | Authors: | Macdonald, W.A, Purcell, A.W, Williams, D.S, Mifsud, N, Ely, L.K, Gorman, J.J, Clements, C.S, Kjer-Nielsen, L, Koelle, D.M, Brooks, A.G, Lovrecz, G.O, Lu, L, Rossjohn, J, McCluskey, J. | Deposit date: | 2002-10-24 | Release date: | 2004-03-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A naturally selected dimorphism within the HLA-B44 supertype alters class I structure, peptide repertoire, and T cell recognition. J.Exp.Med., 198, 2003
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6I0J
| Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | Descriptor: | ACETATE ION, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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4YM9
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the novel inhibitor JM102 | Descriptor: | 2-ethyl-2-(hydroxymethyl)-N-(6-methylpyridin-3-yl)butanamide, ACETATE ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Hofbauer, S, Brito, J.A, Mulchande, J, Nogly, P, Pessanha, M, Moreira, R, Archer, M. | Deposit date: | 2015-03-06 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Clickable 4-Oxo-beta-lactam-Based Selective Probing for Human Neutrophil Elastase Related Proteomes. ChemMedChem, 11, 2016
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6D94
| Crystal structure of PPAR gamma in complex with Mediator of RNA polymerase II transcription subunit 1 | Descriptor: | (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Mediator of RNA polymerase II transcription subunit 1, Peroxisome proliferator-activated receptor gamma | Authors: | Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R. | Deposit date: | 2018-04-27 | Release date: | 2019-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A structural mechanism of nuclear receptor biased agonism. Proc.Natl.Acad.Sci.USA, 119, 2022
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4P10
| pro-carboxypeptidase U In Complex With 5-(3-aminopropyl)-1-propyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid | Descriptor: | (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Carboxypeptidase B2, ... | Authors: | Hallberg, K, Sjogren, T. | Deposit date: | 2014-02-21 | Release date: | 2014-08-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of conformationally restricted inhibitors of active thrombin activatable fibrinolysis inhibitor (TAFIa). Bioorg.Med.Chem., 22, 2014
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