1KQ0
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![BU of 1kq0 by Molmil](/molmil-images/mine/1kq0) | Human methionine aminopeptidase type II in complex with D-methionine | Descriptor: | D-METHIONINE, Methionine aminopeptidase 2, TERTIARY-BUTYL ALCOHOL, ... | Authors: | Nonato, M.C, Widom, J, Clardy, J. | Deposit date: | 2002-01-03 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human methionine aminopeptidase type 2 in complex with L- and D-methionine Bioorg.Med.Chem.Lett., 16, 2006
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4QBZ
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![BU of 4qbz by Molmil](/molmil-images/mine/4qbz) | Crystal structure of human TLR8 in complex with DS-802 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine, ... | Authors: | Tanji, H, Ohto, U, Shimizu, T. | Deposit date: | 2014-05-09 | Release date: | 2014-10-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Determinants of Activity at Human Toll-like Receptors 7 and 8: Quantitative Structure-Activity Relationship (QSAR) of Diverse Heterocyclic Scaffolds J.Med.Chem., 57, 2014
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3P7B
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![BU of 3p7b by Molmil](/molmil-images/mine/3p7b) | p38 inhibitor-bound | Descriptor: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Moffett, K.K, Namboodiri, H. | Deposit date: | 2010-10-12 | Release date: | 2011-10-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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3P7A
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![BU of 3p7a by Molmil](/molmil-images/mine/3p7a) | p38 inhibitor-bound | Descriptor: | 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Moffett, K.K, Namboodiri, H. | Deposit date: | 2010-10-12 | Release date: | 2011-10-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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7K7Z
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3ZZE
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![BU of 3zze by Molmil](/molmil-images/mine/3zze) | Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide | Descriptor: | (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Deng, Y, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-31 | Release date: | 2011-09-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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7XGP
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![BU of 7xgp by Molmil](/molmil-images/mine/7xgp) | Human renin in complex with compound3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | Authors: | Kashima, A. | Deposit date: | 2022-04-05 | Release date: | 2022-09-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor. J.Med.Chem., 65, 2022
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7X6K
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![BU of 7x6k by Molmil](/molmil-images/mine/7x6k) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7X6J
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![BU of 7x6j by Molmil](/molmil-images/mine/7x6j) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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6C9V
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![BU of 6c9v by Molmil](/molmil-images/mine/6c9v) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol | Descriptor: | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol, Adenosine kinase, GLYCEROL, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
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4X6J
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![BU of 4x6j by Molmil](/molmil-images/mine/4x6j) | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | Descriptor: | 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, CHLORIDE ION, Cathepsin K, ... | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | Deposit date: | 2014-12-08 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J.Med.Chem., 58, 2015
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7WJV
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![BU of 7wjv by Molmil](/molmil-images/mine/7wjv) | Crystal structure of human liver FBPase complexed with an covalent inhibitor | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... | Authors: | Cao, H, Huang, Y, Ren, Y, Wan, J. | Deposit date: | 2022-01-08 | Release date: | 2022-07-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.724 Å) | Cite: | N -Acylamino Saccharin as an Emerging Cysteine-Directed Covalent Warhead and Its Application in the Identification of Novel FBPase Inhibitors toward Glucose Reduction. J.Med.Chem., 65, 2022
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3G5D
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![BU of 3g5d by Molmil](/molmil-images/mine/3g5d) | Kinase domain of cSrc in complex with Dasatinib | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase Src | Authors: | Grutter, C, Kluter, S, Rauh, D. | Deposit date: | 2009-02-05 | Release date: | 2009-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc J.Med.Chem., 52, 2009
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6C9S
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![BU of 6c9s by Molmil](/molmil-images/mine/6c9s) | Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine, Adenosine kinase, SODIUM ION, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
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6NRI
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![BU of 6nri by Molmil](/molmil-images/mine/6nri) | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83 | Descriptor: | (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, CHLORIDE ION, CITRIC ACID, ... | Authors: | Langelier, M.F, Pascal, J.M. | Deposit date: | 2019-01-23 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity. J.Med.Chem., 62, 2019
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4Z2G
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![BU of 4z2g by Molmil](/molmil-images/mine/4z2g) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 26 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate, Chitinase B | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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4Z2L
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![BU of 4z2l by Molmil](/molmil-images/mine/4z2l) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 33 | Descriptor: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate, CHLORIDE ION, Chitinase B, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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1HDU
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![BU of 1hdu by Molmil](/molmil-images/mine/1hdu) | Crystal structure of bovine pancreatic carboxypeptidase A complexed with aminocarbonylphenylalanine at 1.75 A | Descriptor: | CARBOXYPEPTIDASE A, D-[(AMINO)CARBONYL]PHENYLALANINE, ZINC ION | Authors: | Cho, J.H, Ha, N.-C, Chung, S.J, Kim, D.H, Choi, K.Y, Oh, B.-H. | Deposit date: | 2000-11-17 | Release date: | 2001-11-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Insight Into the Stereochemistry in the Inhibition of Carboxypeptidase a with N-(Hydroxyaminocarbonyl)Phenylalanine: Binding Modes of an Enantiomeric Pair of the Inhibitor to Carboxypeptidase A Bioorg.Med.Chem., 10, 2002
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1HEE
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![BU of 1hee by Molmil](/molmil-images/mine/1hee) | Crystal structure of bovine pancreatic carboxypeptidase A complexed with L-N-hydroxyaminocarbonyl phenylalanine at 2.3 A | Descriptor: | CARBOXYPEPTIDASE A, L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE, ZINC ION | Authors: | Cho, J.H, Ha, N.-C, Chung, S.J, Kim, D.H, Choi, K.Y, Oh, B.-H. | Deposit date: | 2000-11-22 | Release date: | 2001-11-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Insight Into the Stereochemistry in the Inhibition of Carboxypeptidase a with N-(Hydroxyaminocarbonyl)Phenylalanine: Binding Modes of an Enantiomeric Pair of the Inhibitor to Carboxypeptidase A Bioorg.Med.Chem., 10, 2002
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4Z2J
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![BU of 4z2j by Molmil](/molmil-images/mine/4z2j) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 31 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate, Chitinase B, GLYCEROL, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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3P79
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![BU of 3p79 by Molmil](/molmil-images/mine/3p79) | P38 inhibitor-bound | Descriptor: | 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Moffett, K.K, Namboodiri, H. | Deposit date: | 2010-10-12 | Release date: | 2011-10-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD). Bioorg.Med.Chem.Lett., 21, 2011
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4X6H
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![BU of 4x6h by Molmil](/molmil-images/mine/4x6h) | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | Descriptor: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ... | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | Deposit date: | 2014-12-08 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J.Med.Chem., 58, 2015
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6C9P
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4X6I
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![BU of 4x6i by Molmil](/molmil-images/mine/4x6i) | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | Descriptor: | 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide, Cathepsin K, SULFATE ION | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | Deposit date: | 2014-12-08 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J.Med.Chem., 58, 2015
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6NRH
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![BU of 6nrh by Molmil](/molmil-images/mine/6nrh) | Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63 | Descriptor: | 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 1, ... | Authors: | Langelier, M.F, Pascal, J.M. | Deposit date: | 2019-01-23 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity. J.Med.Chem., 62, 2019
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