4QPE
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![BU of 4qpe by Molmil](/molmil-images/mine/4qpe) | Crystal structure of Aminopeptidase N in complex with N-cyclohexyl-1,2-diaminoethylphosphonic acid | Descriptor: | Aminopeptidase N, SULFATE ION, ZINC ION, ... | Authors: | Nocek, B, Mulligan, R, Berlicki, L, Vassilious, S, Mucha, A, Joachimiak, A. | Deposit date: | 2014-06-23 | Release date: | 2014-09-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases. J.Med.Chem., 57, 2014
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4QHP
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![BU of 4qhp by Molmil](/molmil-images/mine/4qhp) | Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe(4-CH2NH2) | Descriptor: | (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid, Aminopeptidase N, ... | Authors: | Nocek, B, Joachimiak, A. | Deposit date: | 2014-05-28 | Release date: | 2014-09-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases. J.Med.Chem., 57, 2014
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4QO7
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4QME
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![BU of 4qme by Molmil](/molmil-images/mine/4qme) | Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-hPheP[CH2]Phe | Descriptor: | (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid, Aminopeptidase N, GLYCEROL, ... | Authors: | Nocek, B, Vassilious, S, Mulligan, R, Berlicki, L, Mucha, A, Joachimiak, A. | Deposit date: | 2014-06-16 | Release date: | 2014-10-01 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Structure-guided, single-point modifications in the phosphinic dipeptide structure yield highly potent and selective inhibitors of neutral aminopeptidases. J.Med.Chem., 57, 2014
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4JQ7
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![BU of 4jq7 by Molmil](/molmil-images/mine/4jq7) | Crystal structure of EGFR kinase domain in complex with compound 2a | Descriptor: | (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol, Epidermal growth factor receptor | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-20 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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4JRV
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![BU of 4jrv by Molmil](/molmil-images/mine/4jrv) | Crystal structure of EGFR kinase domain in complex with compound 4c | Descriptor: | 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide, Epidermal growth factor receptor | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-22 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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4F0E
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![BU of 4f0e by Molmil](/molmil-images/mine/4f0e) | Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102 | Descriptor: | 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one, Poly [ADP-ribose] polymerase 15 | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Thorsell, A.G, Ekblad, T, Spjut, S, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | Deposit date: | 2012-05-04 | Release date: | 2012-09-05 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012
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3L7C
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![BU of 3l7c by Molmil](/molmil-images/mine/3l7c) | Crystal Structure of Glycogen Phosphorylase DK4 complex | Descriptor: | 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | Authors: | Tsirkone, V.G, Lamprakis, C, Hayes, J.M, Skamnaki, V, Drakou, C, Zographos, S.E, Leonidas, D.D. | Deposit date: | 2009-12-28 | Release date: | 2010-10-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | 1-(3-Deoxy-3-fluoro-beta-d-glucopyranosyl) pyrimidine derivatives as inhibitors of glycogen phosphorylase b: Kinetic, crystallographic and modelling studies. Bioorg.Med.Chem., 18, 2010
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4F1Q
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![BU of 4f1q by Molmil](/molmil-images/mine/4f1q) | Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E) | Descriptor: | (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H. | Deposit date: | 2012-05-07 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012
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2ZDU
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![BU of 2zdu by Molmil](/molmil-images/mine/2zdu) | Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor | Descriptor: | 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid, Mitogen-activated protein kinase 10 | Authors: | Sogabe, S, Ohra, T, Itoh, F, Habuka, N, Fujishima, A. | Deposit date: | 2007-11-27 | Release date: | 2008-09-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1) Bioorg.Med.Chem., 16, 2008
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4JQ8
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![BU of 4jq8 by Molmil](/molmil-images/mine/4jq8) | Crystal structure of EGFR kinase domain in complex with compound 4b | Descriptor: | Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-20 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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4JR3
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![BU of 4jr3 by Molmil](/molmil-images/mine/4jr3) | Crystal structure of EGFR kinase domain in complex with compound 3g | Descriptor: | Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-21 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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2ZM3
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![BU of 2zm3 by Molmil](/molmil-images/mine/2zm3) | Complex Structure of Insulin-like Growth Factor Receptor and Isoquinolinedione Inhibitor | Descriptor: | (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione, Insulin-like growth factor 1 receptor | Authors: | Xu, W, Mayer, S.C, Boschelli, F, Johnson, M, Dwyer, B. | Deposit date: | 2008-04-10 | Release date: | 2008-06-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Lead identification to generate isoquinolinedione inhibitors of insulin-like growth factor receptor (IGF-1R) for potential use in cancer treatment Bioorg.Med.Chem.Lett., 18, 2008
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3PLL
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![BU of 3pll by Molmil](/molmil-images/mine/3pll) | Endothiapepsin in complex with a fragment | Descriptor: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-15 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PMY
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![BU of 3pmy by Molmil](/molmil-images/mine/3pmy) | Endothiapepsin in complex with a fragment | Descriptor: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-18 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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8SDE
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![BU of 8sde by Molmil](/molmil-images/mine/8sde) | |
3S22
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![BU of 3s22 by Molmil](/molmil-images/mine/3s22) | AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with an inhibitor | Descriptor: | Beta-lactamase, CHLORIDE ION, [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2011-05-16 | Release date: | 2011-06-29 | Last modified: | 2013-06-26 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712 Bioorg.Med.Chem.Lett., 21, 2011
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4MX5
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![BU of 4mx5 by Molmil](/molmil-images/mine/4mx5) | Structure of ricin A chain bound with benzyl-(2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)ethyl)carbamate | Descriptor: | Ricin A chain, benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate | Authors: | Jasheway, K.R, Robertus, J.D, Wiget, P.A, Manzano, L.A, Pruet, J.M, Gao, G, Saito, R, Monzingo, A.F, Anslyn, E.V. | Deposit date: | 2013-09-25 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Sulfur incorporation generally improves Ricin inhibition in pterin-appended glycine-phenylalanine dipeptide mimics. Bioorg.Med.Chem.Lett., 23, 2013
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4WX4
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![BU of 4wx4 by Molmil](/molmil-images/mine/4wx4) | Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4EEH
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![BU of 4eeh by Molmil](/molmil-images/mine/4eeh) | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | Descriptor: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | Deposit date: | 2012-03-28 | Release date: | 2012-06-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90 Bioorg.Med.Chem.Lett., 22, 2012
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4EFT
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![BU of 4eft by Molmil](/molmil-images/mine/4eft) | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile | Descriptor: | (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile, Heat shock protein HSP 90-alpha | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | Deposit date: | 2012-03-30 | Release date: | 2012-06-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90 Bioorg.Med.Chem.Lett., 22, 2012
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4WX6
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![BU of 4wx6 by Molmil](/molmil-images/mine/4wx6) | Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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3FX4
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![BU of 3fx4 by Molmil](/molmil-images/mine/3fx4) | Porcine aldehyde reductase in ternary complex with inhibitor | Descriptor: | Alcohol dehydrogenase [NADP+], NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | Authors: | Carbone, V, El-Kabbani, O. | Deposit date: | 2009-01-20 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure of aldehyde reductase in ternary complex with a 5-arylidene-2,4-thiazolidinedione aldose reductase inhibitor. Eur.J.Med.Chem., 45, 2010
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3PMU
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![BU of 3pmu by Molmil](/molmil-images/mine/3pmu) | Endothiapepsin in complex with a fragment | Descriptor: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-18 | Release date: | 2011-11-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3BYU
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![BU of 3byu by Molmil](/molmil-images/mine/3byu) | co-crystal structure of Lck and aminopyrimidine reverse amide 23 | Descriptor: | 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase LCK | Authors: | Huang, X. | Deposit date: | 2008-01-16 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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