5G3T
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![BU of 5g3t by Molmil](/molmil-images/mine/5g3t) | The structure of the L-tryptophan oxidase VioA from Chromobacterium violaceum | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | Authors: | Krausze, J, Rabe, J, Moser, J. | Deposit date: | 2016-05-01 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biosynthesis of Violacein: Structure and Function of L-Tryptophan Oxidase Vioa Chromobacterium Violaceum J.Biol.Chem., 291, 2016
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5G3S
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![BU of 5g3s by Molmil](/molmil-images/mine/5g3s) | The structure of the L-tryptophan oxidase VioA from Chromobacterium violaceum - Samarium derivative | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | Authors: | Krausze, J, Rabe, J, Moser, J. | Deposit date: | 2016-05-01 | Release date: | 2016-08-03 | Last modified: | 2019-03-06 | Method: | X-RAY DIFFRACTION (2.076 Å) | Cite: | Biosynthesis of Violacein: Structure and Function of L-Tryptophan Oxidase Vioa Chromobacterium Violaceum J.Biol.Chem., 291, 2016
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3BAT
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8GMN
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![BU of 8gmn by Molmil](/molmil-images/mine/8gmn) | Crystal structure of human C1s in complex with inhibitor | Descriptor: | Complement C1s subcomponent, SULFATE ION, [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone | Authors: | Dougan, D.R, Lane, W. | Deposit date: | 2023-03-26 | Release date: | 2023-05-17 | Last modified: | 2023-05-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway. J.Med.Chem., 66, 2023
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3CVC
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![BU of 3cvc by Molmil](/molmil-images/mine/3cvc) | Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization | Descriptor: | COPPER (II) ION, MAGNESIUM ION, Plastocyanin | Authors: | Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C. | Deposit date: | 2008-04-18 | Release date: | 2008-07-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Regulation of protein function: crystal packing interfaces and conformational dimerization. Biochemistry, 47, 2008
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3CVB
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![BU of 3cvb by Molmil](/molmil-images/mine/3cvb) | Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization | Descriptor: | COPPER (I) ION, Plastocyanin | Authors: | Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C. | Deposit date: | 2008-04-18 | Release date: | 2008-07-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Regulation of protein function: crystal packing interfaces and conformational dimerization. Biochemistry, 47, 2008
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3BAS
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![BU of 3bas by Molmil](/molmil-images/mine/3bas) | |
1BT7
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![BU of 1bt7 by Molmil](/molmil-images/mine/1bt7) | THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES | Descriptor: | NS3 SERINE PROTEASE, ZINC ION | Authors: | Barbato, G, Cicero, D.O, Nardi, M.C, Steinkuhler, C, Cortese, R, De Francesco, R, Bazzo, R. | Deposit date: | 1998-09-01 | Release date: | 1999-06-22 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution structure of the N-terminal proteinase domain of the hepatitis C virus (HCV) NS3 protein provides new insights into its activation and catalytic mechanism. J.Mol.Biol., 289, 1999
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3CVD
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![BU of 3cvd by Molmil](/molmil-images/mine/3cvd) | Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization | Descriptor: | COPPER (I) ION, Plastocyanin, ZINC ION | Authors: | Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C. | Deposit date: | 2008-04-18 | Release date: | 2008-07-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Regulation of protein function: crystal packing interfaces and conformational dimerization. Biochemistry, 47, 2008
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5SZ9
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![BU of 5sz9 by Molmil](/molmil-images/mine/5sz9) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-12 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SY2
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![BU of 5sy2 by Molmil](/molmil-images/mine/5sy2) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SXN
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![BU of 5sxn by Molmil](/molmil-images/mine/5sxn) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.-C, Lane, W. | Deposit date: | 2016-08-09 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5V19
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![BU of 5v19 by Molmil](/molmil-images/mine/5v19) | |
5TMK
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![BU of 5tmk by Molmil](/molmil-images/mine/5tmk) | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | Descriptor: | 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-10-13 | Release date: | 2017-10-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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5TMG
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![BU of 5tmg by Molmil](/molmil-images/mine/5tmg) | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-10-12 | Release date: | 2017-10-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor To be published
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5H5Q
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![BU of 5h5q by Molmil](/molmil-images/mine/5h5q) | Crystal structure of human GPX4 in complex with GXpep-1 | Descriptor: | GLYCEROL, GXpep-1, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5H7H
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![BU of 5h7h by Molmil](/molmil-images/mine/5h7h) | Crystal structure of the BCL6 BTB domain in complex with F1324(10-13) | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, F1324 peptide residues 10-13 | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2016-11-18 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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7F3O
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![BU of 7f3o by Molmil](/molmil-images/mine/7f3o) | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-653 | Descriptor: | 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide, ACETATE ION, GLUTAMIC ACID, ... | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | Deposit date: | 2021-06-16 | Release date: | 2021-07-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Strictly regulated agonist-dependent activation of AMPA-R is the key characteristic of TAK-653 for robust synaptic responses and cognitive improvement. Sci Rep, 11, 2021
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5H7G
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![BU of 5h7g by Molmil](/molmil-images/mine/5h7g) | Crystal structure of the BCL6 BTB domain in complex with F1324 | Descriptor: | B-cell lymphoma 6 protein, F1324 peptide, SULFATE ION | Authors: | Sogabe, S, Ida, K, Lane, W, Snell, G. | Deposit date: | 2016-11-18 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of high-affinity BCL6-binding peptide and its structure-activity relationship. Biochem. Biophys. Res. Commun., 482, 2017
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5H5R
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![BU of 5h5r by Molmil](/molmil-images/mine/5h5r) | Crystal structure of human GPX4 in complex with GXpep-2 | Descriptor: | GLYCEROL, GXpep-2, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5H5S
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![BU of 5h5s by Molmil](/molmil-images/mine/5h5s) | Crystal structure of human GPX4 in complex with GXpep-3 | Descriptor: | GLYCEROL, GXpep-3, Phospholipid hydroperoxide glutathione peroxidase, ... | Authors: | Sogabe, S, Kadotani, A, Lane, W, Snell, G. | Deposit date: | 2016-11-09 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of GPX4 inhibitory peptides from random peptide T7 phage display and subsequent structural analysis Biochem. Biophys. Res. Commun., 482, 2017
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5T4S
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![BU of 5t4s by Molmil](/molmil-images/mine/5t4s) | Novel Approach of Fragment-Based Lead Discovery applied to Renin Inhibitors | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-N-[(furan-2-yl)methyl]pyrazin-2-amine, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Oki, H, Sang, B.C, Lane, W. | Deposit date: | 2016-08-30 | Release date: | 2016-10-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Novel approach of fragment-based lead discovery applied to renin inhibitors. Bioorg.Med.Chem., 24, 2016
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5SY3
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![BU of 5sy3 by Molmil](/molmil-images/mine/5sy3) | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | Deposit date: | 2016-08-10 | Release date: | 2016-11-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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7JYS
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![BU of 7jys by Molmil](/molmil-images/mine/7jys) | hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole | Descriptor: | 1,2-ETHANEDIOL, 3-(3-chlorophenyl)-5-methyl-1H-pyrazole, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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7JYT
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![BU of 7jyt by Molmil](/molmil-images/mine/7jyt) | hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine | Descriptor: | 3-(3-methyl-1H-pyrazol-5-yl)pyridine, ALK tyrosine kinase receptor, GLYCEROL | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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