3ZM0
 
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM2
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM3
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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3ZM1
 | | Catalytic domain of human SHP2 | | Descriptor: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | Authors: | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | Deposit date: | 2013-02-04 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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6Z17
 | | PqsR (MvfR) in complex with antagonist 6 | | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7O83
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2021-04-14 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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6T5B
 | | KRasG12C ligand complex | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-15 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5U
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5V
 | | KRasG12C ligand complex | | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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3GRW
 | | FGFR3 in complex with a Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Wiesmann, C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-05-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Antibody-based targeting of FGFR3 in bladder carcinoma and t(4;14)-positive multiple myeloma in mice.
J.Clin.Invest., 119, 2009
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3O50
 | | Crystal structure of benzamide 9 bound to AuroraA | | Descriptor: | N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | | Authors: | Huang, X. | | Deposit date: | 2010-07-27 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
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3O51
 | | Crystal structure of anthranilamide 10 bound to AuroraA | | Descriptor: | N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | | Authors: | Huang, X. | | Deposit date: | 2010-07-27 | | Release date: | 2010-08-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
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7OO7
 | | KRasG12C ligand complex | | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-05-26 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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3BE1
 | | Dual specific bH1 Fab in complex with the extracellular domain of HER2/ErbB-2 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab Fragment-Heavy Chain, ... | | Authors: | Bostrom, J.M, Wiesmann, C, Appleton, B.A. | | Deposit date: | 2007-11-15 | | Release date: | 2008-11-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Variants of the antibody herceptin that interact with HER2 and VEGF at the antigen binding site
Science, 323, 2009
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3BDY
 | | Dual specific bH1 Fab in complex with VEGF | | Descriptor: | Fab Fragment -Heavy Chain, Fab Fragment -Light Chain, GLYCEROL, ... | | Authors: | Bostrom, J.M, Wiesmann, C, Appleton, B.A. | | Deposit date: | 2007-11-15 | | Release date: | 2008-11-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Variants of the antibody herceptin that interact with HER2 and VEGF at the antigen binding site
Science, 323, 2009
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4OD2
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9BEI
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8B78
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2022-09-29 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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8B6I
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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6ZJ8
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6TPR
 | | PqsR (MvfR) bound to inhibitory compound 40 | | Descriptor: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2019-12-14 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa.
Front Chem, 8, 2020
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6TGD
 | | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | | Descriptor: | 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione, CALCIUM ION, Metallo-beta-lactamase NDM-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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6TGI
 | | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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3GWF
 | | Open crystal structure of cyclohexanone monooxygenase | | Descriptor: | Cyclohexanone monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mirza, I.A, Yachnin, B.J, Berghuis, A.M. | | Deposit date: | 2009-04-01 | | Release date: | 2009-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of cyclohexanone monooxygenase reveal complex domain movements and a sliding cofactor
J.Am.Chem.Soc., 131, 2009
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