7S4T
 
 | | Crystal structure of CDK2 liganded with compound EF2252 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-09 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S84
 | | Crystal structure of CDK2 liganded with compound TW8972 | | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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5L2J
 | | Crystal Structure of human CD1b in complex with C36-GMM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose, ACETATE ION, ... | | Authors: | Gras, S, Shahine, A, Le Nours, J, Rossjohn, J. | | Deposit date: | 2016-08-02 | | Release date: | 2016-11-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | T cell receptor recognition of CD1b presenting a mycobacterial glycolipid.
Nat Commun, 7, 2016
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5L2K
 | | Crystal structure of GEM42 TCR-CD1b-GMM complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose, Beta-2-microglobulin, ... | | Authors: | Gras, S, Shahine, A, Le Nours, J, Rossjohn, J. | | Deposit date: | 2016-08-02 | | Release date: | 2016-11-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | T cell receptor recognition of CD1b presenting a mycobacterial glycolipid.
Nat Commun, 7, 2016
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5C5V
 | | Recombinant Inorganic Pyrophosphatase from T brucei brucei | | Descriptor: | 1,2-ETHANEDIOL, Acidocalcisomal pyrophosphatase, BROMIDE ION, ... | | Authors: | Jamwal, A, Yogavel, M, Sharma, A. | | Deposit date: | 2015-06-22 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and Functional Highlights of Vacuolar Soluble Protein 1 from Pathogen Trypanosoma brucei brucei
J.Biol.Chem., 290, 2015
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3QFQ
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3EQB
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-09-30 | | Release date: | 2008-11-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
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6TRI
 | | CI-MOR repressor-antirepressor complex of the temperate bacteriophage TP901-1 from Lactococcus lactis | | Descriptor: | CI, MOR, SULFATE ION | | Authors: | Rasmussen, K.K, Blackledge, M, Herrmann, T, Jensen, M.R, Lo Leggio, L. | | Deposit date: | 2019-12-18 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.277 Å) | | Cite: | Revealing the mechanism of repressor inactivation during switching of a temperate bacteriophage.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6TO6
 | | Solution structure of the modulator of repression (MOR) of the temperate bacteriophage TP901-1 from Lactococcus lactis | | Descriptor: | MOR | | Authors: | Rasmussen, K.K, Blackledge, M, Herrmann, T, Lo Leggio, L, Jensen, M.R. | | Deposit date: | 2019-12-11 | | Release date: | 2020-08-19 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Revealing the mechanism of repressor inactivation during switching of a temperate bacteriophage.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4JHL
 | | Crystal Structure of of Axe2, an Acetylxylan Esterase from Geobacillus stearothermophilus | | Descriptor: | Acetyl xylan esterase, CHLORIDE ION, GLYCEROL | | Authors: | Lansky, S, Alalouf, O, Solomon, V, Alhassid, A, Belrahli, H, Govada, L, Chayan, N.E, Shoham, Y, Shoham, G. | | Deposit date: | 2013-03-05 | | Release date: | 2014-02-12 | | Last modified: | 2014-09-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A unique octameric structure of Axe2, an intracellular acetyl-xylooligosaccharide esterase from Geobacillus stearothermophilus.
Acta Crystallogr.,Sect.D, 70, 2014
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4TYD
 | | Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease | | Descriptor: | (4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide, CHLORIDE ION, NS3 protease, ... | | Authors: | Parsy, C. | | Deposit date: | 2014-07-08 | | Release date: | 2014-09-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease.
Bioorg.Med.Chem.Lett., 24, 2014
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4U01
 | | HCV NS3/4A serine protease in complex with 6570 | | Descriptor: | (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide, CHLORIDE ION, NS4A protein, ... | | Authors: | Parsy, C.C, Alexandre, F.-R, Brandt, G, Caillet, C, Chaves, D, Derock, M, Gloux, D, Griffon, Y, Lallos, L.B, Leroy, F, Liuzzi, M, Loi, A.-G, Mayes, B, Moulat, L, Moussa, A, Chiara, M, Roques, V, Rosinovsky, E, Seifer, M, Stewart, A, Wang, J, Standring, D, Surleraux, D. | | Deposit date: | 2014-07-11 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320.
Bioorg.Med.Chem.Lett., 25, 2015
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6MC1
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, ACETATE ION, ... | | Authors: | Gannam, Z.T.K, Anderson, K.S, Bennett, A.M, Lolis, E. | | Deposit date: | 2018-08-30 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | An allosteric site on MKP5 reveals a strategy for small-molecule inhibition.
Sci.Signal., 13, 2020
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6PBH
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3W7V
 | | Crystal Structure of Axe2, an Acetylxylan Esterase from Geobacillus stearothermophilus | | Descriptor: | Acetyl xylan esterase, CHLORIDE ION, GLYCEROL | | Authors: | Lansky, S, Alalouf, O, Solomon, H.V, Alhassid, A, Belrahli, H, Govada, L, Chayan, N.E, Shoham, Y, Shoham, G. | | Deposit date: | 2013-03-08 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A unique octameric structure of Axe2, an intracellular acetyl-xylooligosaccharide esterase from Geobacillus stearothermophilus.
Acta Crystallogr.,Sect.D, 70, 2014
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6PYV
 | | Crystal Structure of HLA-B*2703-P47G in complex with LRN, a self-peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-2703 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-31 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6PYJ
 | | Crystal Structure of HLA-B*2705 in complex with LRN, a self-peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-30 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6PYW
 | | Crystal Structure of HLA-B*2705-W60A in complex with LRN, a self-peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-31 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6PYL
 | | Crystal Structure of HLA-B*2703 in complex with KK10, an HIV peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27:03 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-30 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6PZ5
 | | Crystal Structure of HLA-B*2703 in complex with LRN, a self-peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B*27:03 alpha chain, ... | | Authors: | Gras, S. | | Deposit date: | 2019-07-31 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Allelic association with ankylosing spondylitis fails to correlate with human leukocyte antigen B27 homodimer formation.
J.Biol.Chem., 294, 2019
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6NF7
 | | Crystal Structure of RT1.Aa-Bu31-10 | | Descriptor: | Beta-2-microglobulin, Bu31-10 peptide, RT1A.a | | Authors: | Gras, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cross-Reactive Donor-Specific CD8+Tregs Efficiently Prevent Transplant Rejection.
Cell Rep, 29, 2019
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8FOW
 | | Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-03 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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8FP5
 | | CDK2 liganded with ATP and Mg2+ | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-04 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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