6PBI
 
 | | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-13 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PGJ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PG1
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-23 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PDH
 | | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-19 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PD7
 | | Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-18 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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5KHM
 | | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | | Descriptor: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Patel, J. | | Deposit date: | 2016-06-15 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
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6WNK
 | | Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | | Descriptor: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | | Authors: | Hsu, H.C, Li, H. | | Deposit date: | 2020-04-22 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
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8TXY
 | | X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | | Descriptor: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | | Authors: | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | | Deposit date: | 2023-08-24 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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1EG1
 | | ENDOGLUCANASE I FROM TRICHODERMA REESEI | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENDOGLUCANASE I | | Authors: | Kleywegt, G.J, Zou, J.-Y, Jones, T.A. | | Deposit date: | 1996-11-26 | | Release date: | 1997-08-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | The crystal structure of the catalytic core domain of endoglucanase I from Trichoderma reesei at 3.6 A resolution, and a comparison with related enzymes.
J.Mol.Biol., 272, 1997
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Authors: | Shaffer, P.L. | | Deposit date: | 2019-03-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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4E90
 | | Human phosphodiesterase 9 in complex with inhibitors | | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-03-20 | | Release date: | 2013-02-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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2JW6
 | | Solution structure of the DEAF1 MYND domain | | Descriptor: | Deformed epidermal autoregulatory factor 1 homolog, ZINC ION | | Authors: | Spadaccini, R, Perrin, H, Bottomley, M, Ansieu, S, Sattler, M. | | Deposit date: | 2007-10-08 | | Release date: | 2007-12-25 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Retraction notice to "Structure and functional analysis of the MYND domain" [J. Mol. Biol. (2006) 358, 498-508].
J.Mol.Biol., 376, 2008
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6MVL
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2WCX
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5V37
 | | Crystal structure of SMYD3 with SAM and EPZ028862 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2017-03-06 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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5V3H
 | | Crystal structure of SMYD2 with SAM and EPZ033294 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2017-03-07 | | Release date: | 2018-04-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Small molecule inhibitors and CRISPR/Cas9 mutagenesis demonstrate that SMYD2 and SMYD3 activity are dispensable for autonomous cancer cell proliferation.
Plos One, 13, 2018
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3QBH
 | | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2011-01-13 | | Release date: | 2011-03-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3K5D
 | | Crystal Structure of BACE-1 in complex with AHM178 | | Descriptor: | Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5G
 | | Human bace-1 complex with bjc060 | | Descriptor: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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7OZM
 | | Crystal Structure of mtbMGL K74A (Closed Cap Conformation) | | Descriptor: | ISOPROPYL ALCOHOL, Monoacylglycerol lipase | | Authors: | Grininger, C, Aschauer, P, Pavkov-Keller, T, Oberer, M. | | Deposit date: | 2021-06-28 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Changes in the Cap of Rv0183/mtbMGL Modulate the Shape of the Binding Pocket.
Biomolecules, 11, 2021
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7P0Y
 | | Crystal Structure of mtbMGL K74A (Substrate Analog Complex) | | Descriptor: | 1-[butyl(fluoranyl)phosphoryl]oxyhexadecane, Monoacylglycerol lipase | | Authors: | Grininger, C, Aschauer, P, Pavkov-Keller, T, Oberer, M. | | Deposit date: | 2021-06-30 | | Release date: | 2021-09-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Changes in the Cap of Rv0183/mtbMGL Modulate the Shape of the Binding Pocket.
Biomolecules, 11, 2021
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1YM4
 | | Crystal structure of human beta secretase complexed with NVP-AMK640 | | Descriptor: | Beta-secretase 1, NVP-AMK640 INHIBITOR | | Authors: | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | | Deposit date: | 2005-01-20 | | Release date: | 2006-01-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
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7LAF
 | | 15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor | | Descriptor: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole, MANGANESE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX15B | | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | | Deposit date: | 2021-01-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2.
Bioorg.Med.Chem., 46, 2021
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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7TXC
 | | HIC2 zinc finger domain in complex with the DNA binding motif-2 of the BCL11A enhancer | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*TP*GP*GP*CP*AP*TP*TP*AP*TP*CP*T)-3'), DNA (5'-D(*AP*GP*AP*TP*AP*AP*TP*GP*CP*CP*AP*AP*CP*AP*GP*T)-3'), Hypermethylated in cancer 2 protein, ... | | Authors: | Horton, J.R, Ren, R, Cheng, X. | | Deposit date: | 2022-02-08 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | HIC2 controls developmental hemoglobin switching by repressing BCL11A transcription.
Nat.Genet., 54, 2022
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