6X0T
| Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | Descriptor: | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide, Coagulation factor XII, SULFATE ION | Authors: | Orth, P. | Deposit date: | 2020-05-17 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.388 Å) | Cite: | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) To Be Published
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3D87
| Crystal structure of Interleukin-23 | Descriptor: | Interleukin-12 subunit p40, Interleukin-23 subunit p19, PHOSPHATE ION, ... | Authors: | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | Deposit date: | 2008-05-22 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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3D85
| Crystal structure of IL-23 in complex with neutralizing FAB | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FAB of antibody 7G10, heavy chain, ... | Authors: | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | Deposit date: | 2008-05-22 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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8S8C
| Structure of Kras in complex with inhibitor MK-1084 | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Day, P.J, Cleasby, A. | Deposit date: | 2024-03-06 | Release date: | 2024-07-10 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor. J.Med.Chem., 67, 2024
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6U38
| PCSK9 in complex with a Fab and compound 8 | Descriptor: | 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Lu, J, Soisson, S. | Deposit date: | 2019-08-21 | Release date: | 2019-11-06 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U2N
| PCSK9 in complex with compound 4 | Descriptor: | 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Proprotein convertase subtilisin/kexin type 9 | Authors: | Lu, J, Soisson, S. | Deposit date: | 2019-08-20 | Release date: | 2019-11-06 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U36
| PCSK9 in complex with a Fab and compound 14 | Descriptor: | 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Fab Heavy Chain, Fab Light Chain, ... | Authors: | Lu, J, Soisson, S. | Deposit date: | 2019-08-21 | Release date: | 2019-11-06 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U3X
| PCSK9 in complex with compound 2 | Descriptor: | 2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide, Proprotein convertase subtilisin/kexin type 9 | Authors: | Lu, J, Soisson, S. | Deposit date: | 2019-08-22 | Release date: | 2019-11-06 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U2P
| PCSK9 in complex with compound 5 | Descriptor: | 1,2-ETHANEDIOL, 2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Proprotein convertase subtilisin/kexin type 9 | Authors: | Lu, J, Soisson, S. | Deposit date: | 2019-08-20 | Release date: | 2019-11-06 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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4V2F
| Tetracycline repressor TetR(D), unliganded | Descriptor: | TETRACYCLINE REPRESSOR PROTEIN CLASS D | Authors: | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | Deposit date: | 2014-10-09 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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4V2G
| Tetracycline repressor TetR(D) bound to chlortetracycline and iso- chlortetracycline | Descriptor: | 7-CHLOROTETRACYCLINE, ISO-7-CHLORTETRACYCLINE, MAGNESIUM ION, ... | Authors: | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | Deposit date: | 2014-10-09 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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4H3G
| Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | Descriptor: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4HA5
| Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-25 | Release date: | 2012-10-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3J
| Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-10-17 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3F
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3I
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Mandal, M. | Deposit date: | 2012-09-13 | Release date: | 2012-11-07 | Last modified: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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2VKE
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3LPI
| Structure of BACE Bound to SCH745132 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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3LPK
| Structure of BACE Bound to SCH747123 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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3LPJ
| Structure of BACE Bound to SCH743641 | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Authors: | Strickland, C, Cumming, J. | Deposit date: | 2010-02-05 | Release date: | 2010-04-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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2JCG
| Apo form of the catabolite control protein A (ccpA) from bacillus megaterium, with the DNA binding domain | Descriptor: | CALCIUM ION, GLUCOSE-RESISTANCE AMYLASE REGULATOR | Authors: | Singh, R.K, Panjikar, S, Palm, G.J, Hinrichs, W. | Deposit date: | 2006-12-22 | Release date: | 2007-03-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of the Apo Form of the Catabolite Control Protein a (Ccpa) from Bacillus Megaterium with a DNA-Binding Domain. Acta Crystallogr.,Sect.F, 63, 2007
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2VPR
| Tet repressor class H in complex with 5a,6- anhydrotetracycline-Mg | Descriptor: | 5A,6-ANHYDROTETRACYCLINE, MAGNESIUM ION, SULFATE ION, ... | Authors: | Schuldt, L, Palm, G, Hinrichs, W. | Deposit date: | 2008-03-03 | Release date: | 2008-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Tet Repressor Induction by Tetracycline: A Molecular Dynamics, Continuum Electrostatics, and Crystallographic Study J.Mol.Biol., 378, 2008
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1NZE
| Crystal structure of PsbQ polypeptide of photosystem II from higher plants | Descriptor: | Oxygen-evolving enhancer protein 3, ZINC ION | Authors: | Calderone, V, Trabucco, M, Vujicic, A, Battistutta, R, Giacometti, G.M, Andreucci, F, Barbato, R, Zanotti, G. | Deposit date: | 2003-02-17 | Release date: | 2003-08-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the PsbQ protein of photosystem II from higher plants Embo Rep., 4, 2003
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4BEW
| SERCA bound to phosphate analogue | Descriptor: | (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE, ACETATE ION, MAGNESIUM ION, ... | Authors: | Drachmann, N.D, Mattle, D, Laursen, M, Bublitz, M, Olesen, C, Moeller, J.V, Nissen, P, Morth, J.P. | Deposit date: | 2013-03-12 | Release date: | 2014-02-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Serca Bound to Phosphate Analogue To be Published
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3QNF
| Crystal structure of the open state of human endoplasmic reticulum aminopeptidase 1 ERAP1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Endoplasmic reticulum aminopeptidase 1, ZINC ION, ... | Authors: | Vollmar, M, Kochan, G, Krojer, T, Harvey, D, Chaikuad, A, Allerston, C, Muniz, J.R.C, Raynor, J, Ugochukwu, E, Berridge, G, Wordsworth, B.P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Kavanagh, K, Oppermann, U, Structural Genomics Consortium (SGC) | Deposit date: | 2011-02-08 | Release date: | 2011-02-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of the endoplasmic reticulum aminopeptidase-1 (ERAP1) reveal the molecular basis for N-terminal peptide trimming. Proc.Natl.Acad.Sci.USA, 108, 2011
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