4NB8
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![BU of 4nb8 by Molmil](/molmil-images/mine/4nb8) | Oxygenase with Ile262 replaced by Leu and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBH
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![BU of 4nbh by Molmil](/molmil-images/mine/4nbh) | Carbazole-bound Oxygenase with Gln282 replaced by Tyr and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | 9H-CARBAZOLE, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBD
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![BU of 4nbd by Molmil](/molmil-images/mine/4nbd) | Carbazole-bound oxygenase with Phe275 replaced by Trp and ferredoxin complex of carbazole 1,9a-dioxygenase (form2) | Descriptor: | 9H-CARBAZOLE, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NB9
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![BU of 4nb9 by Molmil](/molmil-images/mine/4nb9) | Oxygenase with Ile262 replaced by Val and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBB
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![BU of 4nbb by Molmil](/molmil-images/mine/4nbb) | Carbazole- and oxygen-bound oxygenase with Ile262 replaced by Val and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | 9H-CARBAZOLE, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBC
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![BU of 4nbc by Molmil](/molmil-images/mine/4nbc) | Oxygenase with Phe275 replaced by Trp and ferredoxin complex of carbazole 1,9a-dioxygenase (form1) | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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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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4NBG
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![BU of 4nbg by Molmil](/molmil-images/mine/4nbg) | Oxygenase with Gln282 replaced by Tyr and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBF
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![BU of 4nbf by Molmil](/molmil-images/mine/4nbf) | Oxygenase with Gln282 replaced by Asn and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBA
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![BU of 4nba by Molmil](/molmil-images/mine/4nba) | Carbazole-bound oxygenase with Ile262 replaced by Val and ferredoxin complex of carbazole 1,9a-dioxygenase | Descriptor: | 9H-CARBAZOLE, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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4NBE
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![BU of 4nbe by Molmil](/molmil-images/mine/4nbe) | Fluorene-bound oxygenase with Phe275 replaced by Trp and ferredoxin complex of carbazole 1,9a-dioxygenase (form2) | Descriptor: | 9H-fluorene, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Ashikawa, Y, Usami, Y, Inoue, K, Nojiri, H. | Deposit date: | 2013-10-23 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of the divergent oxygenation reactions catalyzed by the rieske nonheme iron oxygenase carbazole 1,9a-dioxygenase. Appl.Environ.Microbiol., 80, 2014
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6N2K
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![BU of 6n2k by Molmil](/molmil-images/mine/6n2k) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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8RZW
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![BU of 8rzw by Molmil](/molmil-images/mine/8rzw) | A fragment-based inhibitor of SHP2 | Descriptor: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S06
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![BU of 8s06 by Molmil](/molmil-images/mine/8s06) | A fragment-based inhibitor of SHP2 | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0P
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![BU of 8s0p by Molmil](/molmil-images/mine/8s0p) | A fragment-based inhibitor of SHP2 | Descriptor: | 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S04
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![BU of 8s04 by Molmil](/molmil-images/mine/8s04) | A fragment-based inhibitor of SHP2 | Descriptor: | N-(1H-indol-7-yl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0K
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![BU of 8s0k by Molmil](/molmil-images/mine/8s0k) | A fragment-based inhibitor of SHP2 | Descriptor: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0S
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![BU of 8s0s by Molmil](/molmil-images/mine/8s0s) | A fragment-based inhibitor of SHP2 | Descriptor: | (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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6N2J
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![BU of 6n2j by Molmil](/molmil-images/mine/6n2j) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | Descriptor: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P. | Deposit date: | 2018-11-13 | Release date: | 2018-12-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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2OCC
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![BU of 2occ by Molmil](/molmil-images/mine/2occ) | |