7YCC
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![BU of 7ycc by Molmil](/molmil-images/mine/7ycc) | KRas G12C in complex with Compound 5c | Descriptor: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Amano, Y. | Deposit date: | 2022-07-01 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity. Bioorg.Med.Chem., 71, 2022
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4JXW
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2OR4
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![BU of 2or4 by Molmil](/molmil-images/mine/2or4) | A high resolution crystal structure of human glutamate carboxypeptidase II in complex with quisqualic acid | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Barinka, C, Lubkowski, J. | Deposit date: | 2007-02-01 | Release date: | 2007-06-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural insight into the pharmacophore pocket of human glutamate carboxypeptidase II. J.Med.Chem., 50, 2007
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2H02
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![BU of 2h02 by Molmil](/molmil-images/mine/2h02) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Protein tyrosine phosphatase, receptor type, B,, ... | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | Deposit date: | 2006-05-13 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta. Bioorg.Med.Chem.Lett., 16, 2006
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4C7J
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![BU of 4c7j by Molmil](/molmil-images/mine/4c7j) | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | Descriptor: | 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | Deposit date: | 2013-09-23 | Release date: | 2014-09-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice. J.Med.Chem., 57, 2014
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2H04
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![BU of 2h04 by Molmil](/molmil-images/mine/2h04) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Protein tyrosine phosphatase, receptor type, B,, ... | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | Deposit date: | 2006-05-13 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta. Bioorg.Med.Chem.Lett., 16, 2006
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3G90
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4BB5
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![BU of 4bb5 by Molmil](/molmil-images/mine/4bb5) | Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | Descriptor: | 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | Deposit date: | 2012-09-20 | Release date: | 2012-11-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Free-Wilson and Structural Approaches to Co-Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors J.Med.Chem., 55, 2012
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3OEU
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![BU of 3oeu by Molmil](/molmil-images/mine/3oeu) | Structure of yeast 20S open-gate proteasome with Compound 24 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide, ... | Authors: | Sintchak, M.D. | Deposit date: | 2010-08-13 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of a series of dipeptides with a P3 threonine residue as non-covalent inhibitors of the chymotrypsin-like activity of the human 20S proteasome. Bioorg.Med.Chem.Lett., 20, 2010
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2H03
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![BU of 2h03 by Molmil](/molmil-images/mine/2h03) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M, Gray, J.L, Peters, K.G, Maier, M.B, Amarasinghe, K.D, Clark, C.M, Nichols, R. | Deposit date: | 2006-05-13 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta. Bioorg.Med.Chem.Lett., 16, 2006
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4JXV
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4F63
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![BU of 4f63 by Molmil](/molmil-images/mine/4f63) | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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4F64
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![BU of 4f64 by Molmil](/molmil-images/mine/4f64) | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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2P4I
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7SFW
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7SFU
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7SFV
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3H8B
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![BU of 3h8b by Molmil](/molmil-images/mine/3h8b) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 9) | Descriptor: | Cathepsin L1, N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide | Authors: | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | Deposit date: | 2009-04-29 | Release date: | 2009-10-20 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors J.Med.Chem., 52, 2009
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4Z9A
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![BU of 4z9a by Molmil](/molmil-images/mine/4z9a) | Crystal structure of Low Molecular Weight Protein Tyrosine Phosphatase isoform A complexed with phenylmethanesulfonic acid | Descriptor: | GLYCEROL, Low molecular weight phosphotyrosine protein phosphatase, SULFATE ION, ... | Authors: | Trivella, D.B.B, Fonseca, E.M.B, Scorsato, V, Dias, M.P, Aparicio, R. | Deposit date: | 2015-04-10 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of the apo form and a complex of human LMW-PTP with a phosphonic acid provide new evidence of a secondary site potentially related to the anchorage of natural substrates. Bioorg.Med.Chem., 23, 2015
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3H89
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![BU of 3h89 by Molmil](/molmil-images/mine/3h89) | A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4) | Descriptor: | Cathepsin L1, N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide | Authors: | Tulsidas, S.R, Chowdhury, S.F, Kumar, S, Joseph, L, Purisima, E.O, Sivaraman, J. | Deposit date: | 2009-04-29 | Release date: | 2009-10-20 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A combined crystallographic and molecular dynamics study of cathepsin L retrobinding inhibitors J.Med.Chem., 52, 2009
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4Z9B
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![BU of 4z9b by Molmil](/molmil-images/mine/4z9b) | Crystal structure of Low Molecular Weight Protein Tyrosine Phosphatase isoform A complexed with benzylphosphonic acid | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase, benzylphosphonic acid | Authors: | Fonseca, E.M.B, Trivella, D.B.B, Scorsato, V, Dias, M.P, de Oliveira, F.L, Miranda, P.C.M.L, Aparicio, R. | Deposit date: | 2015-04-10 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Crystal structures of the apo form and a complex of human LMW-PTP with a phosphonic acid provide new evidence of a secondary site potentially related to the anchorage of natural substrates. Bioorg.Med.Chem., 23, 2015
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4GJ7
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![BU of 4gj7 by Molmil](/molmil-images/mine/4gj7) | Crystal structure of renin in complex with NVP-BCA079 (compound 12a) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GJB
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![BU of 4gjb by Molmil](/molmil-images/mine/4gjb) | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | Descriptor: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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7SG5
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![BU of 7sg5 by Molmil](/molmil-images/mine/7sg5) | Structure of PfCSP peptide 21 with antibody CIS43_Var2 | Descriptor: | CIS43_Var2 Fab Heavy chain, CIS43_Var2 Fab Light chain, GLYCEROL, ... | Authors: | Tripathi, P, Kwong, P.D. | Deposit date: | 2021-10-05 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Highly protective antimalarial antibodies via precision library generation and yeast display screening. J.Exp.Med., 219, 2022
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7SG6
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![BU of 7sg6 by Molmil](/molmil-images/mine/7sg6) | Structure of PfCSP peptide 21 with antibody CIS43_Var10 | Descriptor: | CIS43_Var10 Fab Heavy chain, CIS43_Var10 Fab Light chain, GLYCEROL, ... | Authors: | Tripathi, P, Kwong, P.D. | Deposit date: | 2021-10-05 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Highly protective antimalarial antibodies via precision library generation and yeast display screening. J.Exp.Med., 219, 2022
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