7RNF
 
 | | Crystal structure of caspase-3 with inhibitor Ac-VDKVD-CHO | | Descriptor: | Ac-VDKVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | McCue, W, Finzel, B.C. | | Deposit date: | 2021-07-29 | | Release date: | 2022-01-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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7RNA
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7RNG
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6HGX
 | | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | | Descriptor: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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6HGV
 | | Soluble epoxide hydrolase in complex with talinolol | | Descriptor: | Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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6GQZ
 | | Petrobactin-binding engineered lipocalin without ligand | | Descriptor: | Neutrophil gelatinase-associated lipocalin | | Authors: | Skerra, A, Eichinger, A. | | Deposit date: | 2018-06-08 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Reprogramming Human Siderocalin To Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus.
Angew. Chem. Int. Ed. Engl., 57, 2018
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7S13
 | | Crystal structure of Fab in complex with mouse CD96 dimer | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ... | | Authors: | Lee, P.S, Barman, I, Strop, P. | | Deposit date: | 2021-08-31 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms.
Mabs, 13, 2021
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7S2Y
 | | SAMHD1 HD domain bound to CNDAC | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Digianantonio, K.M, Xiong, Y. | | Deposit date: | 2021-09-04 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Differences between intrinsic and acquired nucleoside analogue resistance in acute myeloid leukaemia cells.
J Exp Clin Cancer Res, 40, 2021
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7S11
 | | Crystal structure of Fab in complex with mouse CD96 monomer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Lee, P.S, Chau, B, Strop, P. | | Deposit date: | 2021-08-31 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms.
Mabs, 13, 2021
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7R6O
 | | Pyrrolysyl-tRNA synthetase from methanogenic archaeon ISO4-G1 (G1PylRS) | | Descriptor: | 1,2-ETHANEDIOL, Pyrrolysyl-tRNA synthetase PylS, SULFATE ION | | Authors: | Frkic, R.L, Huber, T, Jackson, C.J. | | Deposit date: | 2021-06-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Genetic Encoding of Cyanopyridylalanine for In-Cell Protein Macrocyclization by the Nitrile-Aminothiol Click Reaction.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7SEO
 | | Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO | | Descriptor: | ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | Fuller, J.L, Finzel, B.C. | | Deposit date: | 2021-09-30 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
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6CW9
 | | Structure of alpha-GC[8,16P] bound by CD1d and in complex with the Va14Vb8.2 TCR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, J, Zajonc, D. | | Deposit date: | 2018-03-30 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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6CX7
 | | Structure of alpha-GSA[12,6P] bound by CD1d and in complex with the Va14Vb8.2 TCR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Wang, J, Zajonc, D. | | Deposit date: | 2018-04-02 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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8BYU
 | | Crystal Structure of HexaBody-CD38 Fab in complex with CD38 | | Descriptor: | 1,2-ETHANEDIOL, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, Fab Heavy Chain, ... | | Authors: | Freier, R, Krapp, S, Hibbert, R.G. | | Deposit date: | 2022-12-14 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity.
Ebiomedicine, 93, 2023
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7SB7
 | | Crystal structure of T. brucei hypoxanthine guanine phosphoribosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2021-09-24 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.64716625 Å) | | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
J.Med.Chem., 65, 2022
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7SCR
 | | Crystal structure of trypanosome brucei hypoxanthine-guanine-xanthine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2021-09-29 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.12068486 Å) | | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
J.Med.Chem., 65, 2022
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7SAN
 | | Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2021-09-22 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58155513 Å) | | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
J.Med.Chem., 65, 2022
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7S7I
 | | Crystal structure of Fab in complex with MICA alpha3 domain | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, ... | | Authors: | Lee, P.S, Strop, P. | | Deposit date: | 2021-09-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Residue-Level Characterization of Antibody Binding Epitopes Using Carbene Chemical Footprinting.
Anal.Chem., 95, 2023
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5WBM
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5WBR
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | Descriptor: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | | Authors: | Pandit, J. | | Deposit date: | 2017-06-29 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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5WBZ
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | Descriptor: | 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | | Authors: | Pandit, J. | | Deposit date: | 2017-06-29 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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5WBO
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6W0Z
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6W0X
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6C6M
 | | IgCam3 of human MLCK1 | | Descriptor: | Myosin light chain kinase, smooth muscle | | Authors: | Zuccola, H.J, Turner, J. | | Deposit date: | 2018-01-19 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Intracellular MLCK1 diversion reverses barrier loss to restore mucosal homeostasis.
Nat. Med., 25, 2019
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