8FFX
 
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase/ribonuclease H, ... | | Authors: | Rumrill, S.R, Ruiz, F.X, Arnold, E. | | Deposit date: | 2022-12-10 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Targeting HIV-1 Reverse Transcriptase Using a Fragment-Based Approach.
Molecules, 28, 2023
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7ZPC
 | | CDK2 in complex 9K-DOS | | Descriptor: | Cyclin-dependent kinase 2, ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide | | Authors: | Watt, J.E, Martin, M.P, Noble, M.E.N. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Build-Couple-Transform: A Paradigm for Lead-like Library Synthesis with Scaffold Diversity.
J.Med.Chem., 65, 2022
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3AUV
 | | Predicting Amino Acid Preferences in the Complementarity Determining Regions of an Antibody-Antigen Recognition Interface | | Descriptor: | sc-dsFv derived from the G6-Fab | | Authors: | Yu, C.M, Peng, H.P, Chen, I.C, Lee, Y.C, Chen, J.B, Tsai, K.C, Chen, C.T, Chang, J.Y, Yang, E.W, Hsu, P.C, Jian, J.W, Hsu, H.J, Chang, H.J, Hsu, W.L, Huang, K.F, Ma, A.C, Yang, A.S. | | Deposit date: | 2011-02-16 | | Release date: | 2012-02-22 | | Last modified: | 2012-04-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rationalization and design of the complementarity determining region sequences in an antibody-antigen recognition interface
Plos One, 7, 2012
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5MCM
 | | Radiation damage to GH7 Family Cellobiohydrolase from Daphnia pulex: Dose (DWD) 20.6 MGy | | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL, SULFATE ION | | Authors: | Bury, C.S, McGeehan, J.E, Ebrahim, A, Garman, E.F. | | Deposit date: | 2016-11-10 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | OH cleavage from tyrosine: debunking a myth.
J Synchrotron Radiat, 24, 2017
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5XDQ
 | | Bovine heart cytochrome c oxidase in the fully oxidized state with pH 7.3 at 1.77 angstrom resolution | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | | Deposit date: | 2017-03-29 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure of bovine cytochrome c oxidase crystallized at a neutral pH using a fluorinated detergent.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6UUD
 | | Crystal structure of antibody 5D5 in complex with PfCSP N-terminal peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 5D5 Antibody Fab, ... | | Authors: | Thai, E, Scally, S.W, Julien, J.P. | | Deposit date: | 2019-10-30 | | Release date: | 2020-07-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A high-affinity antibody against the CSP N-terminal domain lacks Plasmodium falciparum inhibitory activity.
J.Exp.Med., 217, 2020
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8UQN
 | | PLCb3-Gaq complex on membranes | | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Falzone, M.E, MacKinnon, R. | | Deposit date: | 2023-10-24 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The mechanism of G alpha q regulation of PLC beta 3 -catalyzed PIP2 hydrolysis.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8PUT
 | | IF5A in complex with Deoxyhypusine synthase | | Descriptor: | DI(HYDROXYETHYL)ETHER, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Probable deoxyhypusine synthase, ... | | Authors: | Ennifar, E, D'agostino, M. | | Deposit date: | 2023-07-17 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of archaeal IF5A-DHS complex reveals insights into the hypusination mechanism.
Structure, 32, 2024
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1FSE
 | | CRYSTAL STRUCTURE OF THE BACILLUS SUBTILIS REGULATORY PROTEIN GERE | | Descriptor: | GERE, GLYCEROL, SULFATE ION | | Authors: | Ducros, V.M.-A, Lewis, R.J, Verma, C.S, Dodson, E.J, Leonard, G, Turkenburg, J.P, Murshudov, G.N, Wilkinson, A.J, Brannigan, J.A. | | Deposit date: | 2000-09-08 | | Release date: | 2001-03-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of GerE, the ultimate transcriptional regulator of spore formation in Bacillus subtilis.
J.Mol.Biol., 306, 2001
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7AO7
 | | Structure of CYP153A from Polaromonas sp. in complex with octan-1-ol | | Descriptor: | Cytochrome P450, OCTAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Zukic, E, Rowlinson, B, Sharma, M, Hoffmann, S, Hauer, B, Grogan, G. | | Deposit date: | 2020-10-13 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid
Acs Catalysis, 11, 2021
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7AGH
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4Y6N
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate-glucose (UDP-Glc) and phosphoglyceric acid (PGA) - GpgS Mn2+ UDP-Glc PGA-1 | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, Glucosyl-3-phosphoglycerate synthase, ... | | Authors: | Albesa-Jove, D, Rodrigo-Unzueta, A, Cifuente, J.O, Urresti, S, Comino, N, Sancho-Vaello, E, Guerin, M.E. | | Deposit date: | 2015-02-13 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.348 Å) | | Cite: | A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.
Angew.Chem.Int.Ed.Engl., 54, 2015
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8A62
 | | Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3 | | Descriptor: | (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6H
 | | Small molecule stabilizer (compound 7) for C-RAF and 14-3-3 | | Descriptor: | 14-3-3 protein sigma, 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one, CHLORIDE ION, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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7AG1
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7AG6
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8FDY
 | | Human GAR transformylase in complex with GAR substrate and AGF132 inhibitor | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | | Authors: | Wong-Roushar, J, Dann III, C.E. | | Deposit date: | 2022-12-05 | | Release date: | 2023-05-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism.
Acs Pharmacol Transl Sci, 6, 2023
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7AGK
 | | Crystal structure of E. coli SF kinase (YihV) in complex with product sulfofructose phosphate (SFP) | | Descriptor: | Sulfofructose kinase, [(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid | | Authors: | Sharma, M, Davies, G.J. | | Deposit date: | 2020-09-22 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis.
Acs Cent.Sci., 7, 2021
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7ALN
 | | Cryo-EM structure of the divergent actomyosin complex from Plasmodium falciparum Myosin A in the Rigor state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin-1, Jasplakinolide, ... | | Authors: | Robert-Paganin, J, Xu, X.-P, Swift, M.F, Auguin, D, Robblee, J.P, Lu, H, Fagnant, P.M, Krementsova, E.B, Trybus, K.M, Houdusse, A, Volkmann, N, Hanein, D. | | Deposit date: | 2020-10-06 | | Release date: | 2021-04-28 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | The actomyosin interface contains an evolutionary conserved core and an ancillary interface involved in specificity.
Nat Commun, 12, 2021
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8A65
 | | Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3 | | Descriptor: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8FDZ
 | | Human GAR transformylase in complex with GAR substrate and AGF302 inhibitor | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | | Authors: | Wong-Roushar, J, Dann III, C.E. | | Deposit date: | 2022-12-05 | | Release date: | 2023-05-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism.
Acs Pharmacol Transl Sci, 6, 2023
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1FEO
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8A68
 | | Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3 | | Descriptor: | 14-3-3 protein sigma, MAGNESIUM ION, RAF proto-oncogene serine/threonine-protein kinase, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-16 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6F
 | | Small molecule stabilizer (compound 8) for C-RAF and 14-3-3 | | Descriptor: | 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | Deposit date: | 2022-06-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8J3S
 | | Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand | | Descriptor: | Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY | | Authors: | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | | Deposit date: | 2023-04-18 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases.
Acs Med.Chem.Lett., 14, 2023
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