9DN3
 
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7N8K
 | | LINE-1 endonuclease domain complex with Mg | | Descriptor: | ACETATE ION, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | | Authors: | Korolev, S, Miller, I. | | Deposit date: | 2021-06-15 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural dissection of sequence recognition and catalytic mechanism of human LINE-1 endonuclease.
Nucleic Acids Res., 49, 2021
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7NB4
 | | Structure of Mcl-1 complex with compound 1 | | Descriptor: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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7N8S
 | | LINE-1 endonuclease domain complex with DNA | | Descriptor: | DNA (5'-D(*CP*CP*TP*TP*AP*AP*AP*AP*AP*GP*GP*AP*GP*CP*T)-3'), DNA (5'-D(*GP*CP*TP*CP*CP*TP*TP*TP*TP*TP*AP*AP*GP*GP*A)-3'), LINE-1 retrotransposable element ORF2 protein | | Authors: | Korolev, S, Miller, I. | | Deposit date: | 2021-06-15 | | Release date: | 2021-10-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural dissection of sequence recognition and catalytic mechanism of human LINE-1 endonuclease.
Nucleic Acids Res., 49, 2021
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6X9T
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8V9M
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (R)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. | | Descriptor: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid, GLYCEROL, Ornithine aminotransferase, ... | | Authors: | Vargas, A.L, Devitt, A, Kaley, N, Silverman, R, Liu, D. | | Deposit date: | 2023-12-08 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Design, Synthesis, and Mechanistic Studies of ( R )-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase.
Acs Chem.Biol., 19, 2024
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8R27
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8R1W
 | | Pim1 in complex with 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid and Pimtide | | Descriptor: | 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-02 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Pim1 in complex with 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid and Pimtide
To Be Published
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8R25
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7SO6
 | | Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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8ZYT
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin1 and SBI-553 (complex 3) | | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-arrestin-1, Fab30 heavy chain, ... | | Authors: | Sun, D, Li, X, Yuan, Q, Yin, W, Xu, H.E, Tian, C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-04-09 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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8ZYY
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin1 and SBI-553 (complex 2) | | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-arrestin-1, Fab30 heavy chain, ... | | Authors: | Sun, D, Li, X, Yuan, Q, Yin, W, Xu, H.E, Tian, C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-04-09 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (2.83 Å) | | Cite: | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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8ZYU
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin1 and SBI-553 (complex 1) | | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-arrestin-1, Fab30 heavy chain, ... | | Authors: | Sun, D, Li, X, Yuan, Q, Yin, W, Xu, H.E, Tian, C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-04-16 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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5YPL
 | | Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EP complex | | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-1, ... | | Authors: | Feng, H, Wang, D, Liu, W. | | Deposit date: | 2017-11-02 | | Release date: | 2018-02-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis.
Nat Commun, 8, 2017
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7AP4
 | | Thermus thermophilus Aspartyl-tRNA Synthetase in Complex with Compound AspS7HMDDA | | Descriptor: | (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-10-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors.
Molecules, 25, 2020
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8Q2E
 | | The 1.68-A X-ray crystal structure of Sporosarcina pasteurii urease inhibited by thiram and bound to dimethylditiocarbamate | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Ciurli, S. | | Deposit date: | 2023-08-02 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Kinetic and structural details of urease inactivation by thiuram disulphides.
J.Inorg.Biochem., 250, 2023
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6YBG
 | | Structure of Mcl-1 in complex with compound 2g | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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5JAM
 | | Yersinia pestis FabV variant T276V | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | | Deposit date: | 2016-04-12 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.
Biochemistry, 55, 2016
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7AAZ
 | | Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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6ZMK
 | | Crystal structure of human GFAT-1 L405R | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Mayr, F, Miethe, S, Atanassov, I, Baumann, U, Denzel, M.S. | | Deposit date: | 2020-07-02 | | Release date: | 2020-08-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.382 Å) | | Cite: | Protein kinase A controls the hexosamine pathway by tuning the feedback inhibition of GFAT-1.
Nat Commun, 12, 2021
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9MLM
 | | Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid (TSD10 or OED) | | Descriptor: | Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid | | Authors: | Frey, K.M, Goodey, N.M, Kwarteng, S, Wilhelm, J. | | Deposit date: | 2024-12-19 | | Release date: | 2025-08-27 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A virtual screening strategy to repurpose antifolate compounds as W.bancrofti DHFR inhibitors.
Bioorg.Med.Chem.Lett., 129, 2025
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7SVO
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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8Q5L
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1AFV
 | | HIV-1 CAPSID PROTEIN (P24) COMPLEX WITH FAB25.3 | | Descriptor: | ANTIBODY FAB25.3 FRAGMENT (HEAVY CHAIN), ANTIBODY FAB25.3 FRAGMENT (LIGHT CHAIN), HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 CAPSID PROTEIN, ... | | Authors: | Momany, C, Kovari, L.C, Prongay, A.J, Keller, W, Gitti, R.K, Lee, B.M, Gorbalenya, A.E, Tong, L, Mcclure, J, Ehrlich, L.S, Summers, M.F, Carter, C, Rossmann, M.G. | | Deposit date: | 1997-03-14 | | Release date: | 1997-08-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of dimeric HIV-1 capsid protein.
Nat.Struct.Biol., 3, 1996
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6XQM
 | | Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with laminarihexaose, presenting a laminaribiose and a glucose at active site | | Descriptor: | CALCIUM ION, GH16 family protein, PHOSPHATE ION, ... | | Authors: | Liberato, M.V, Squina, F. | | Deposit date: | 2020-07-09 | | Release date: | 2021-02-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds.
J.Biol.Chem., 296, 2021
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