7KVZ
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![BU of 7kvz by Molmil](/molmil-images/mine/7kvz) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2 | Descriptor: | (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R.J. | Deposit date: | 2020-11-29 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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7KW1
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![BU of 7kw1 by Molmil](/molmil-images/mine/7kw1) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3 | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R. | Deposit date: | 2020-11-29 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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7KVX
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![BU of 7kvx by Molmil](/molmil-images/mine/7kvx) | Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1 | Descriptor: | (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Skene, R. | Deposit date: | 2020-11-29 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. J.Med.Chem., 64, 2021
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6LUD
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![BU of 6lud by Molmil](/molmil-images/mine/6lud) | Crystal Structure of EGFR(L858R/T790M/C797S) in complex with Osimertinib | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | Authors: | Kawauchi, H, Fukami, T.A, Sato, S, Endo, M, Torizawa, T, Kashima, K, Chiba, T, Sakamoto, H. | Deposit date: | 2020-01-27 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation. Mol.Cancer Ther., 19, 2020
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6A78
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![BU of 6a78 by Molmil](/molmil-images/mine/6a78) | Crystal structure of the fifth immunoglobulin domain (Ig5) of human Robo1 in complex with the scFv fragment of murine monoclonal antibody B5209B | Descriptor: | Heavy chain and linker region of the anti-human Robo1 antibody B5209B scFv, Light chain region of the anti-human Robo1 antibody B5209B scFv, Roundabout homolog 1, ... | Authors: | Mizohata, E, Nakayama, T, Kado, Y, Inoue, T. | Deposit date: | 2018-07-02 | Release date: | 2019-01-30 | Last modified: | 2019-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Affinity Improvement of a Cancer-Targeted Antibody through Alanine-Induced Adjustment of Antigen-Antibody Interface. Structure, 27, 2019
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1EW0
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![BU of 1ew0 by Molmil](/molmil-images/mine/1ew0) | CRYSTAL STRUCTURE ANALYSIS OF THE SENSOR DOMAIN OF RMFIXL(FERROUS FORM) | Descriptor: | FIXL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Miyatake, H, Mukai, M, Park, S.-Y, Adachi, S, Tamura, K, Nakamura, H, Nakamura, K, Tsuchiya, T, Iizuka, T, Shiro, Y. | Deposit date: | 2000-04-21 | Release date: | 2000-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Sensory mechanism of oxygen sensor FixL from Rhizobium meliloti: crystallographic, mutagenesis and resonance Raman spectroscopic studies J.MOL.BIOL., 301, 2000
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8JS5
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![BU of 8js5 by Molmil](/molmil-images/mine/8js5) | Dimeric PAS domains of oxygen sensor FixL with ferric unliganded heme | Descriptor: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, Sensor protein FixL | Authors: | Kamaya, M, Koteishi, H, Sawai, H, Sugimoto, H, Shiro, Y. | Deposit date: | 2023-06-19 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Dimeric PAS domains of oxygen sensor FixL in complex with imidazole-bound heme. To be published
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8JS7
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![BU of 8js7 by Molmil](/molmil-images/mine/8js7) | Dimeric PAS domains of oxygen sensor FixL in complex with imidazole-bound heme | Descriptor: | GLYCEROL, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kamaya, M, Koteishi, H, Sawai, H, Sugimoto, H, Shiro, Y. | Deposit date: | 2023-06-19 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Dimeric PAS domains of oxygen sensor FixL in complex with imidazole-bound heme. To be published
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8JS6
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![BU of 8js6 by Molmil](/molmil-images/mine/8js6) | Dimeric PAS domains of oxygen sensor FixL in complex with cyanide-bound ferric heme | Descriptor: | CYANIDE ION, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kamaya, M, Koteishi, H, Sawai, H, Sugimoto, H, Shiro, Y. | Deposit date: | 2023-06-19 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Dimeric PAS domains of oxygen sensor FixL in complex with imidazole-bound heme. To be published
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4Z2K
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![BU of 4z2k by Molmil](/molmil-images/mine/4z2k) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 32 | 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 {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}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 (2.3 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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4Z2H
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![BU of 4z2h by Molmil](/molmil-images/mine/4z2h) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 29 | 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 {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}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 (2.35 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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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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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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4Z2I
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![BU of 4z2i by Molmil](/molmil-images/mine/4z2i) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 30 | 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 {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}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 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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3AM2
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![BU of 3am2 by Molmil](/molmil-images/mine/3am2) | Clostridium perfringens enterotoxin | Descriptor: | GLYCEROL, Heat-labile enterotoxin B chain, UNKNOWN ATOM OR ION | Authors: | Kitadokoro, K, Nishimura, K, Kamitani, S, Kimura, J, Fukui, A, Abe, H, Horiguchi, Y. | Deposit date: | 2010-08-12 | Release date: | 2011-04-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Crystal Structure of Clostridium perfringens Enterotoxin Displays Features of {beta}-Pore-forming Toxins J.Biol.Chem., 286, 2011
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5F9E
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![BU of 5f9e by Molmil](/molmil-images/mine/5f9e) | Structure of Protein Kinase C theta with compound 10: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one | Descriptor: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one, Protein kinase C theta type | Authors: | Klein, M. | Deposit date: | 2015-12-09 | Release date: | 2016-05-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC theta inhibitors. Bioorg.Med.Chem., 24, 2016
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5B5O
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![BU of 5b5o by Molmil](/molmil-images/mine/5b5o) | Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2016-05-13 | Release date: | 2017-01-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach J. Med. Chem., 60, 2017
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5B5P
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![BU of 5b5p by Molmil](/molmil-images/mine/5b5p) | Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide | Descriptor: | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2016-05-13 | Release date: | 2017-01-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach J. Med. Chem., 60, 2017
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3A8W
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![BU of 3a8w by Molmil](/molmil-images/mine/3a8w) | Crystal Structure of PKCiota kinase domain | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Protein kinase C iota type, SULFATE ION | Authors: | Takimura, T, Kamata, K. | Deposit date: | 2009-10-11 | Release date: | 2010-05-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of the PKC-iota kinase domain in its ATP-bound and apo forms reveal defined structures of residues 533-551 in the C-terminal tail and their roles in ATP binding Acta Crystallogr.,Sect.D, 66, 2010
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3A8X
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![BU of 3a8x by Molmil](/molmil-images/mine/3a8x) | Crystal Structure of PKCiota kinase domain | Descriptor: | Protein kinase C iota type, SULFATE ION | Authors: | Takimura, T, Kamata, K. | Deposit date: | 2009-10-11 | Release date: | 2010-05-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of the PKC-iota kinase domain in its ATP-bound and apo forms reveal defined structures of residues 533-551 in the C-terminal tail and their roles in ATP binding Acta Crystallogr.,Sect.D, 66, 2010
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3Q96
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![BU of 3q96 by Molmil](/molmil-images/mine/3q96) | B-Raf kinase domain in complex with a tetrahydronaphthalene inhibitor | Descriptor: | (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide, Serine/threonine-protein kinase B-raf | Authors: | Sintchak, M.D, Aertgeerts, K, Yano, J. | Deposit date: | 2011-01-07 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Design and optimization of potent and orally bioavailable tetrahydronaphthalene raf inhibitors. J.Med.Chem., 54, 2011
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3WV2
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![BU of 3wv2 by Molmil](/molmil-images/mine/3wv2) | Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide | Descriptor: | CALCIUM ION, Collagenase 3, N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2014-05-12 | Release date: | 2014-09-24 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site. Bioorg.Med.Chem., 22, 2014
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3WV3
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![BU of 3wv3 by Molmil](/molmil-images/mine/3wv3) | Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2014-05-12 | Release date: | 2014-09-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Thieno[2,3-d]pyrimidine-2-carboxamides bearing a carboxybenzene group at 5-position: highly potent, selective, and orally available MMP-13 inhibitors interacting with the S1′′ binding site. Bioorg.Med.Chem., 22, 2014
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3WV1
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![BU of 3wv1 by Molmil](/molmil-images/mine/3wv1) | Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid | Descriptor: | 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | Authors: | Oki, H, Tanaka, Y. | Deposit date: | 2014-05-12 | Release date: | 2015-05-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach J.Med.Chem., 57, 2014
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