6N2J
 
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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9RZC
 | | State 3 MAP 1 SETD2 bound to distal H3 of upstream nucleosome | | Descriptor: | FACT complex subunit SPT16, Histone H2A type 1-B/E, Histone H2B type 1-K, ... | | Authors: | Walshe, J.L, Ochmann, M, Dienemann, C, Cramer, P. | | Deposit date: | 2025-07-15 | | Release date: | 2025-09-24 | | Last modified: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Molecular mechanism of co-transcriptional H3K36 methylation by SETD2.
Nat Commun, 16, 2025
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6VUR
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366 | | Descriptor: | 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6Y33
 | | Streptavidin mutant S112R with a biotC5-1 cofactor - an artificial iron hydroxylase | | Descriptor: | GLYCEROL, Streptavidin, biotC5-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
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9Q1M
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9PDA
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6Y4Z
 | | The crystal structure of human MACROD2 in space group P43212 | | Descriptor: | L(+)-TARTARIC ACID, Thioredoxin 1,ADP-ribose glycohydrolase MACROD2 | | Authors: | Wazir, S, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2020-02-24 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Multiple crystal forms of human MacroD2.
Acta Crystallogr.,Sect.F, 76, 2020
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9S6B
 | | Aeropyrum pernix acylaminoacyl peptidase co-crystallized with meropenem. | | Descriptor: | (2R,2'R)-3,3'-oxydipropane-1,2-diol, Acylamino-acid-releasing enzyme | | Authors: | Harmat, V, Takacs, L, Kiss-Szeman, A, Banoczi, Z, Jakli, I, Hosogi, N, Traore, D.A.K, Perczel, A, Menyhard, D.K. | | Deposit date: | 2025-07-31 | | Release date: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand binding Pro-miscuity of acylpeptide hydrolase, structural analysis of a detoxifying serine hydrolase.
Protein Sci., 34, 2025
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6FPD
 | | AB21 protein from Agaricus bisporus | | Descriptor: | 1,2-ETHANEDIOL, Protein AB21, SODIUM ION | | Authors: | Houser, J, Demo, G, Komarek, J, Wimmerova, M. | | Deposit date: | 2018-02-09 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and properties of AB21, a novel Agaricus bisporus protein with structural relation to bacterial pore-forming toxins.
Proteins, 86, 2018
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9VS1
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with compound 15 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, 4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile | | Authors: | Yamamoto, S, Taoda, Y. | | Deposit date: | 2025-07-08 | | Release date: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, synthesis and biological evaluation of novel quinazolinedione derivatives as non-covalent SARS-CoV-2 3CL protease inhibitors.
Bioorg.Med.Chem.Lett., 129, 2025
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6VUW
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT368 | | Descriptor: | (7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, GLYCEROL, N-acetyltransferase Eis, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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9SKO
 | | Crystal structure of HLA-A0201 in complex with peptide LLWNGPMAVS | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Liu, Y, Gfeller, D, Guillaume, P, Larabi, A, Lau, K, Pojer, F. | | Deposit date: | 2025-09-02 | | Release date: | 2025-09-17 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal structure of HLA-A0201 in complex with peptide LLWNGPMAVS
To Be Published
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8HCD
 | | Crystal structure of mTREX1-DNA product complex (dNMP) | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, COBALT (II) ION, ... | | Authors: | Hsiao, Y.Y, Huang, K.W, Wu, C.Y. | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular insight into the specific enzymatic properties of TREX1 revealing the diverse functions in processing RNA and DNA/RNA hybrids.
Nucleic Acids Res., 51, 2023
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9P1H
 | | 100K human S-adenosylmethionine decarboxylase | | Descriptor: | 1,4-DIAMINOBUTANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | | Authors: | Patel, J.R, Bonzon, T.J, Bahkt, T, Fagbohun, O.O, Clinger, J.A. | | Deposit date: | 2025-06-10 | | Release date: | 2025-09-17 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Multi-Temperature Crystallography of S-Adenosylmethionine Decarboxylase Observes Dynamic Loop Motions.
Biomolecules, 15, 2025
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5MEQ
 | | Human Leukocyte Antigen A02 presenting ILAKFLHTL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Lloyd, A, Crowther, M, Sewell, A.K. | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Mechanism Underpinning Cross-reactivity of a CD8+ T-cell Clone That Recognizes a Peptide Derived from Human Telomerase Reverse Transcriptase.
J. Biol. Chem., 292, 2017
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8TXH
 | | Crystal structure of KRAS G12D in complex with GDP and compound 14 | | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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6D8J
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8HCH
 | | Crystal structure of mTREX1-Uridine complex | | Descriptor: | MAGNESIUM ION, Three-prime repair exonuclease 1, URIDINE | | Authors: | Hsiao, Y.Y, Huang, K.W, Wu, C.Y. | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular insight into the specific enzymatic properties of TREX1 revealing the diverse functions in processing RNA and DNA/RNA hybrids.
Nucleic Acids Res., 51, 2023
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6YCR
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | FFIVIRDRVFR(CCS)G(NH2), Programmed cell death 1 ligand 1 | | Authors: | Magiera-Mularz, K, Grudnik, P, Kuska, K, Holak, T.A, Dubin, G. | | Deposit date: | 2020-03-18 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Macrocyclic Peptide Inhibitor of PD-1/PD-L1 Immune Checkpoint
Adv. Ther., 2020
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8CND
 | | Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA | | Descriptor: | ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase | | Authors: | Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. | | Deposit date: | 2023-02-22 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.972 Å) | | Cite: | Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA
To Be Published
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7QTW
 | | Kaposi sarcoma associated herpes virus(KSHV) encoded apoptosis inhibitor, KsBcl-2 in complex with Bid BH3 | | Descriptor: | 1,2-ETHANEDIOL, BH3-interacting domain death agonist p15, Bcl-2 | | Authors: | Suraweera, C.D, Hinds, M.G, Kvansakul, M. | | Deposit date: | 2022-01-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Structural Insight into KsBcl-2 Mediated Apoptosis Inhibition by Kaposi Sarcoma Associated Herpes Virus.
Viruses, 14, 2022
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7ZUC
 | | Human Major Histocompatibility Complex A2 allele presenting LLLGIGILV | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, LEU-LEU-LEU-GLY-ILE-GLY-ILE-LEU-VAL, ... | | Authors: | Rizkallah, P.J, Wall, A, Sewell, A.K, Fuller, A. | | Deposit date: | 2022-05-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Targeting of multiple tumor-associated antigens by individual T cell receptors during successful cancer immunotherapy.
Cell, 186, 2023
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7ZUO
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7OJA
 | | SaFtsZ(D210N) complexed with GDP | | Descriptor: | 1,2-ETHANEDIOL, Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | Deposit date: | 2021-05-14 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | FtsZ filament structures in different nucleotide states reveal the mechanism of assembly dynamics.
Plos Biol., 20, 2022
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9C4Y
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