5TJS
 
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9ERY
 | | Co-crystal strucutre of PD-L1 with low molecular weight inhibitor | | Descriptor: | 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1, SULFATE ION | | Authors: | Plewka, J, Magiera-Mularz, K, Zhang, W. | | Deposit date: | 2024-03-25 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, synthesis, and evaluation of antitumor activity of 2-arylmethoxy-4-(2-fluoromethyl-biphenyl-3-ylmethoxy) benzylamine derivatives as PD-1/PD-l1 inhibitors.
Eur.J.Med.Chem., 276, 2024
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5TE2
 | | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Maize, K.M, Eiden, C, Aldrich, C.C, Finzel, B.C. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Optimization of Mechanism-Based Inhibitors through Determination of the Microscopic Rate Constants of Inactivation.
J. Am. Chem. Soc., 139, 2017
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9E12
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6SEW
 | | X-ray structure of the gold/lysozyme adduct formed upon 24h exposure of protein crystals to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | | Deposit date: | 2019-07-30 | | Release date: | 2019-09-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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8IF4
 | | Structure of human alpha-2/delta-1 without mirogabalin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Voltage-dependent calcium channel subunit alpha-2/delta-1 | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
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8B0X
 | | Translating 70S ribosome in the unrotated state (P and E, tRNAs) | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Fromm, S.A, O'Connor, K.M, Purdy, M, Bhatt, P.R, Loughran, G, Atkins, J.F, Jomaa, A, Mattei, S. | | Deposit date: | 2022-09-08 | | Release date: | 2022-11-30 | | Last modified: | 2025-04-16 | | Method: | ELECTRON MICROSCOPY (1.55 Å) | | Cite: | The translating bacterial ribosome at 1.55 angstrom resolution generated by cryo-EM imaging services.
Nat Commun, 14, 2023
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8IF3
 | | Structure of human alpha-2/delta-1 with mirogabalin | | Descriptor: | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
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5YVN
 | | Human Glutathione Transferase Omega1 | | Descriptor: | ACETATE ION, GLUTATHIONE, Glutathione S-transferase omega-1, ... | | Authors: | Saisawang, C, Ketterman, A, Wongsantichon, J. | | Deposit date: | 2017-11-27 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Glutathione transferase Omega 1-1 (GSTO1-1) modulates Akt and MEK1/2 signaling in human neuroblastoma cell SH-SY5Y.
Proteins, 87, 2019
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5IPJ
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. | | Descriptor: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2016-03-09 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
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9ENX
 | | Enmetazobactam-Derived GES-1 Acyl-Enzyme | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Enmetazobactam derived trans-enamine adduct, ... | | Authors: | Beer, M, Hinchliffe, P, Spencer, J. | | Deposit date: | 2024-03-13 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Enmetazobactam-Derived GES-1 Acyl-Enzyme
To Be Published
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6EC0
 | | Crystal structure of the wild-type heterocomplex between coil 1B domains of human intermediate filament proteins keratin 1 (KRT1) and keratin 10 (KRT10) | | Descriptor: | CADMIUM ION, COBALT (II) ION, Keratin 1, ... | | Authors: | Eldirany, S.A, Lomakin, I.B, Bunick, C.G. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.983 Å) | | Cite: | Human keratin 1/10-1B tetramer structures reveal a knob-pocket mechanism in intermediate filament assembly.
Embo J., 38, 2019
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9DDB
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9DDA
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5FRI
 | | ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, N-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide, TGF-BETA RECEPTOR TYPE-1 | | Authors: | Goldberg, F.W, Daunt, P, Pearson, S.E, Greenwood, R, Debreczeni, J, Grist, M. | | Deposit date: | 2015-12-17 | | Release date: | 2016-07-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors
Med. Chem. Commun., 7, 2016
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6A1M
 | | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and benzoylformic acid | | Descriptor: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, 4-hydroxymandelate oxidase, BENZOYL-FORMIC ACID, ... | | Authors: | Li, T.L, Lin, K.H. | | Deposit date: | 2018-06-07 | | Release date: | 2019-06-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The flavin mononucleotide cofactor in alpha-hydroxyacid oxidases exerts its electrophilic/nucleophilic duality in control of the substrate-oxidation level.
Acta Crystallogr D Struct Biol, 75, 2019
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5AIF
 | | Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot spring metagenomic libraries. Tomsk-sample-Native | | Descriptor: | IMIDAZOLE, LIMONENE-1,2-EPOXIDE HYDROLASE | | Authors: | Ferrandi, E, Sayer, C, Isupov, M.N, Annovazzi, C, Marchesi, C, Iacobone, G, Peng, X, Bonch-Osmolovskaya, E, Wohlgemuth, R, Littlechild, J.A, Montia, D. | | Deposit date: | 2015-02-13 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery and Characterization of Thermophilic Limonene-1,2-Epoxide Hydrolases from Hot Spring Metagenomic Libraries
FEBS J., 282, 2015
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7CT2
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3MEC
 | | HIV-1 Reverse Transcriptase in Complex with TMC125 | | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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7YNE
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6A4G
 | | Mandelate oxidase mutant-Y128F with the monooxide FMN adduct | | Descriptor: | 1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol, 4-hydroxymandelate oxidase | | Authors: | Li, T.L, Lin, K.H. | | Deposit date: | 2018-06-19 | | Release date: | 2019-06-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
Protein Sci., 29, 2020
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5FE1
 | | Crystal structure of human PCAF bromodomain in complex with fragment BR004 (fragment 1) | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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7YF6
 | | Crystal structure of HIV-1 protease in complex with macrocyclic peptide | | Descriptor: | MAGNESIUM ION, Macrocyclic Peptide, Protease | | Authors: | Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. | | Deposit date: | 2022-07-07 | | Release date: | 2022-11-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization.
Acs Med.Chem.Lett., 13, 2022
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2QED
 | | Crystal structure of Salmonella thyphimurium LT2 glyoxalase II | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Hydroxyacylglutathione hydrolase | | Authors: | Leite, N.R, Campos Bermudez, V.A, Krogh, R, Oliva, G, Soncini, F.C, Vila, A.J. | | Deposit date: | 2007-06-25 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Biochemical and Structural Characterization of Salmonella typhimurium Glyoxalase II: New Insights into Metal Ion Selectivity
Biochemistry, 46, 2007
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6T8W
 | | Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid | | Descriptor: | 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ... | | Authors: | Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M. | | Deposit date: | 2019-10-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
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