2IIT
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![BU of 2iit by Molmil](/molmil-images/mine/2iit) | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G, Biftu, T, Weber, A.E. | Deposit date: | 2006-09-28 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem.Lett., 17, 2007
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1OO5
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![BU of 1oo5 by Molmil](/molmil-images/mine/1oo5) | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-03 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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3VHU
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2IIV
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![BU of 2iiv by Molmil](/molmil-images/mine/2iiv) | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | Descriptor: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G, Weber, A.E, Biftu, T. | Deposit date: | 2006-09-28 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes Bioorg.Med.Chem.Lett., 17, 2007
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4Q6R
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8AOQ
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![BU of 8aoq by Molmil](/molmil-images/mine/8aoq) | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with compound 20a | Descriptor: | (3~{S})-3-(phenylsulfonylmethyl)piperidine-2,6-dione, Cereblon isoform 4, ZINC ION | Authors: | Maiwald, S, Heim, C, Hartmann, M.D. | Deposit date: | 2022-08-08 | Release date: | 2023-01-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Synthesis of novel glutarimide ligands for the E3 ligase substrate receptor Cereblon (CRBN): Investigation of their binding mode and antiproliferative effects against myeloma cell lines. Eur.J.Med.Chem., 246, 2023
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8AOP
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![BU of 8aop by Molmil](/molmil-images/mine/8aop) | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with compound 14r | Descriptor: | (3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione, Cereblon isoform 4, PHOSPHATE ION, ... | Authors: | Maiwald, S, Heim, C, Hartmann, M.D. | Deposit date: | 2022-08-08 | Release date: | 2023-01-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.944 Å) | Cite: | Synthesis of novel glutarimide ligands for the E3 ligase substrate receptor Cereblon (CRBN): Investigation of their binding mode and antiproliferative effects against myeloma cell lines. Eur.J.Med.Chem., 246, 2023
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5JFR
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![BU of 5jfr by Molmil](/molmil-images/mine/5jfr) | Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery | Descriptor: | 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ... | Authors: | Dougan, D.R, Lawson, J.D. | Deposit date: | 2016-04-19 | Release date: | 2016-05-25 | Last modified: | 2016-06-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2. Bioorg.Med.Chem.Lett., 26, 2016
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4XS2
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![BU of 4xs2 by Molmil](/molmil-images/mine/4xs2) | Irak4-inhibitor co-structure | Descriptor: | (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol, Interleukin-1 receptor-associated kinase 4 | Authors: | Fischmann, T.O. | Deposit date: | 2015-01-21 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery and hit-to-lead optimization of 2,6-diaminopyrimidine inhibitors of interleukin-1 receptor-associated kinase 4. Bioorg.Med.Chem.Lett., 25, 2015
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1FAV
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![BU of 1fav by Molmil](/molmil-images/mine/1fav) | THE STRUCTURE OF AN HIV-1 SPECIFIC CELL ENTRY INHIBITOR IN COMPLEX WITH THE HIV-1 GP41 TRIMERIC CORE | Descriptor: | HIV-1 ENVELOPE PROTEIN CHIMERA, PROTEIN (TRANSMEMBRANE GLYCOPROTEIN) | Authors: | Zhou, G, Ferrer, M, Chopra, R, Strassmaier, T, Weissenhorn, W, Skehel, J.J, Oprian, D, Schreiber, S.L, Harrison, S.C, Wiley, D.C. | Deposit date: | 2000-07-13 | Release date: | 2000-08-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The structure of an HIV-1 specific cell entry inhibitor in complex with the HIV-1 gp41 trimeric core. Bioorg.Med.Chem., 8, 2000
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8APU
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![BU of 8apu by Molmil](/molmil-images/mine/8apu) | Crystal Structure of H. influenzae TrmD in complex with Compound 14 | Descriptor: | 6-[[4-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Hall, G, Cowan, R, Carr, M.D. | Deposit date: | 2022-08-10 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors. Bioorg.Med.Chem.Lett., 90, 2023
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8APT
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![BU of 8apt by Molmil](/molmil-images/mine/8apt) | Crystal Structure of H. influenzae TrmD in complex with Compound 13 | Descriptor: | 6-[[3-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Hall, G, Cowan, R, Carr, M.D. | Deposit date: | 2022-08-10 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors. Bioorg.Med.Chem.Lett., 90, 2023
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8APV
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![BU of 8apv by Molmil](/molmil-images/mine/8apv) | Crystal Structure of H. influenzae TrmD in complex with Compound 27 | Descriptor: | 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Hall, G, Cowan, R, Carr, M.D. | Deposit date: | 2022-08-10 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors. Bioorg.Med.Chem.Lett., 90, 2023
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8APW
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![BU of 8apw by Molmil](/molmil-images/mine/8apw) | Crystal Structure of H. influenzae TrmD in complex with Compound 30 | Descriptor: | 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Hall, G, Cowan, R, Carr, M.D. | Deposit date: | 2022-08-10 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors. Bioorg.Med.Chem.Lett., 90, 2023
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5JHU
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![BU of 5jhu by Molmil](/molmil-images/mine/5jhu) | Potent, Reversible MetAP2 Inhibitors via FBDD | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Dougan, D.R. | Deposit date: | 2016-04-21 | Release date: | 2016-05-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1. Bioorg.Med.Chem.Lett., 26, 2016
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4ZX6
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4ZW8
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2JID
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![BU of 2jid by Molmil](/molmil-images/mine/2jid) | Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine | Descriptor: | (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIPEPTIDYL PEPTIDASE 4 | Authors: | Hennig, M, Stihle, M, Luebbers, T, Thoma, R. | Deposit date: | 2007-02-28 | Release date: | 2008-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 1,3-Disubstituted 4-Aminopiperidines as Useful Tools in the Optimization of the 2-Aminobenzo[A]Quinolizine Dipeptidyl Peptidase Iv Inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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1CNL
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![BU of 1cnl by Molmil](/molmil-images/mine/1cnl) | ALPHA-CONOTOXIN IMI | Descriptor: | PROTEIN (ALPHA-CONOTOXIN IMI) | Authors: | Gehrmann, J, Daly, N.L, Craik, D.J. | Deposit date: | 1999-05-20 | Release date: | 1999-05-27 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Solution structure of alpha-conotoxin ImI by 1H nuclear magnetic resonance. J.Med.Chem., 42, 1999
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3MFW
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5JI6
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![BU of 5ji6 by Molmil](/molmil-images/mine/5ji6) | Potent, Reversible MetAP2 Inhibitors via FBDD | Descriptor: | 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | Authors: | Dougan, D.R, Lawson, J.D. | Deposit date: | 2016-04-21 | Release date: | 2016-05-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1. Bioorg.Med.Chem.Lett., 26, 2016
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1OON
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![BU of 1oon by Molmil](/molmil-images/mine/1oon) | Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN27217 | Descriptor: | 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE, FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-04 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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4EDZ
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![BU of 4edz by Molmil](/molmil-images/mine/4edz) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-27 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
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4ZW7
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7LC4
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![BU of 7lc4 by Molmil](/molmil-images/mine/7lc4) | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with gamma-lactam YU253911 | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | Authors: | van den Akker, F, Kumar, V. | Deposit date: | 2021-01-09 | Release date: | 2021-04-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A gamma-lactam siderophore antibiotic effective against multidrug-resistant Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter spp. Eur.J.Med.Chem., 220, 2021
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