7KXO
 
 | | BTK1 SOAKED WITH COMPOUND 24 | | Descriptor: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
|
|
7KXP
 | | BTK1 SOAKED WITH COMPOUND 25 | | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
|
|
7KXN
 | | BTK1 SOAKED WITH COMPOUND 26 | | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
|
|
7KXM
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
|
|
7KXQ
 | | BTK1 SOAKED WITH COMPOUND 30 | | Descriptor: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | Authors: | Viacava Follis, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
|
|
3ZXL
 | | Engineering the active site of a GH43 glycoside hydrolase generates a biotechnologically significant enzyme that displays both endo- xylanase and exo-arabinofuranosidase activity | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HIAXHD3 | | Authors: | McKee, L.S, Pena, M.J, Rogowski, A, Jackson, A, Lewis, R.J, York, W.S, Krogh, K.B.R.M, Vikso-Nielsen, A, Skjot, M, Gilbert, H.J, Marles-Wright, J. | | Deposit date: | 2011-08-11 | | Release date: | 2012-04-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.871 Å) | | Cite: | Introducing Endo-Xylanase Activity Into an Exo-Acting Arabinofuranosidase that Targets Side Chains.
Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
6XW0
 | |
5LFO
 | | Crystal structure of murine N1-acetylpolyamine oxidase in complex with N1-acetylspermine | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide, ... | | Authors: | Sjogren, T, Aagaard, A, Wassvik, C, Snijder, A, Barlind, L. | | Deposit date: | 2016-07-04 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Biochemistry, 56, 2017
|
|
5LGB
 | | Crystal structure of murine N1-acetylpolyamine oxidase in complex with MDL72527 | | Descriptor: | FAD-MDL72527 adduct, N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE, Peroxisomal N(1)-acetyl-spermine/spermidine oxidase,Peroxisomal N(1)-acetyl-spermine/spermidine oxidase | | Authors: | Sjogren, T, Aagaard, A, Wassvik, C, Snijder, A, Barlind, L. | | Deposit date: | 2016-07-06 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Biochemistry, 56, 2017
|
|
6G27
 | | X-ray structure of NSD3-PWWP1 in complex with compound 5 | | Descriptor: | 5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one, Histone-lysine N-methyltransferase NSD3 | | Authors: | Boettcher, J, Muellauer, B.J, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2018-03-22 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Nat.Chem.Biol., 15, 2019
|
|
6JBC
 | | Phosphotransferase related to CoA biosynthesis pathway | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Kita, A, Kishimoto, A, Shimosaka, T, Tomita, H, Yokooji, Y, Imanaka, T, Atomi, H, Miki, K. | | Deposit date: | 2019-01-25 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of pantoate kinase from Thermococcus kodakarensis.
Proteins, 88, 2020
|
|
5CLM
 | | 1,4-Oxazine BACE1 inhibitors | | Descriptor: | Beta-secretase 1, CHLORIDE ION, IODIDE ION, ... | | Authors: | Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H. | | Deposit date: | 2015-07-16 | | Release date: | 2015-09-30 | | Last modified: | 2015-11-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
|
|
2Y7Y
 | | APLYSIA CALIFORNICA ACHBP IN APO STATE | | Descriptor: | SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, De Esch, I.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-Ray Analysis.
J.Med.Chem., 52, 2009
|
|
6W6D
 | | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
|
|
3ZPS
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors.
J.Med.Chem., 56, 2013
|
|
3ZPU
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
|
|
1OND
 | | THE CRYSTAL STRUCTURE OF THE 50S LARGE RIBOSOMAL SUBUNIT FROM DEINOCOCCUS RADIODURANS COMPLEXED WITH TROLEANDOMYCIN MACROLIDE ANTIBIOTIC | | Descriptor: | 23S RIBOSOMAL RNA, 50S ribosomal protein L22, 50S ribosomal protein L32, ... | | Authors: | Berisio, R, Schluenzen, F, Harms, J, Bashan, A, Auerbach, T, Baram, D, Yonath, A. | | Deposit date: | 2003-02-27 | | Release date: | 2003-04-15 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structural insight into the role of the ribosomal tunnel in cellular regulation
Nat.Struct.Biol., 10, 2003
|
|
6VL4
 | | Crystal Structure of mPGES-1 bound to DG-031 | | Descriptor: | (2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid, Prostaglandin E synthase, TETRAETHYLENE GLYCOL, ... | | Authors: | Ho, J.D, Lee, M.R, Rauch, C.T, Aznavour, K, Park, J.S, Luz, J.G, Antonysamy, S, Condon, B, Maletic, M, Zhang, A, Hickey, M.J, Hughes, N.E, Chandrasekhar, S, Sloan, A.V, Gooding, K, Harvey, A, Yu, X.P, Kahl, S.D, Norman, B.H. | | Deposit date: | 2020-01-22 | | Release date: | 2020-12-02 | | Last modified: | 2020-12-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP).
Biochim Biophys Acta Gen Subj, 1865, 2020
|
|
1ORU
 | | Crystal Structure of APC1665, YUAD protein from Bacillus subtilis | | Descriptor: | CHLORIDE ION, SULFATE ION, yuaD protein | | Authors: | Kim, Y, Joachimiak, A, Edwards, A, Skarina, T, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-03-15 | | Release date: | 2003-09-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of APC1665, YUAD protein from Bacillus subtilis
To be Published
|
|
2Y66
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | Descriptor: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
|
|
1OTK
 | | Structural Genomics, Protein paaC | | Descriptor: | Phenylacetic acid degradation protein paaC | | Authors: | Zhang, R, Joachimiak, A, Edwards, A, Savchenko, A, Skarina, T, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-03-21 | | Release date: | 2003-10-14 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The 2 A crystal structure of protein paaC from E. Coli
To be Published
|
|
1OU0
 | | precorrin-8X methylmutase related protein | | Descriptor: | precorrin-8X methylmutase related protein | | Authors: | Cuff, M.E, Joachimiak, A, Korolev, S, Savchenko, A, Edwards, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-03-24 | | Release date: | 2003-10-07 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of a predicted precorrin-8x methylmutase from Thermoplasma acidophilum.
Proteins, 58, 2004
|
|
3ZPT
 | | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | | Deposit date: | 2013-03-01 | | Release date: | 2013-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
|
|
7QZD
 | | Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikF with an engineered HMA domain of Pikp-1 (Pikp-SNK-EKE) from rice (Oryza sativa) | | Descriptor: | Avr-Pik, Resistance protein Pikp-1 | | Authors: | Maidment, J.H.R, Franceschetti, M, Longya, A, Banfield, M.J. | | Deposit date: | 2022-01-31 | | Release date: | 2022-06-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Effector target-guided engineering of an integrated domain expands the disease resistance profile of a rice NLR immune receptor.
Elife, 12, 2023
|
|
1P8C
 | | Crystal structure of TM1620 (APC4843) from Thermotoga maritima | | Descriptor: | conserved hypothetical protein | | Authors: | Kim, Y, Joachimiak, A, Brunzelle, J.S, Korolev, S.V, Edwards, A, Xu, X, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2003-05-06 | | Release date: | 2003-09-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure Analysis of Thermotoga maritima protein TM1620 (APC4843)
To be Published
|
|
