8K62
 
 | | Crystal structure of ALKBH1 and 13h complex. | | Descriptor: | 1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid, MANGANESE (II) ION, Nucleic acid dioxygenase ALKBH1 | | Authors: | Liang, X, Yinping, G, Feng, L, Jiang, Z, Ke, X, Shengyong, Y. | | Deposit date: | 2023-07-24 | | Release date: | 2024-07-31 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | Discovery of a Potent and Cell-Active Inhibitor of DNA 6mA Demethylase ALKBH1.
J.Am.Chem.Soc., 146, 2024
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6DFQ
 | | mouse diabetogenic TCR I.29 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, TCR alpha chain, ... | | Authors: | Wang, Y, Dai, S. | | Deposit date: | 2018-05-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | How C-terminal additions to insulin B-chain fragments create superagonists for T cells in mouse and human type 1 diabetes.
Sci Immunol, 4, 2019
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6VWI
 | | Head region of the closed conformation of the human type 1 insulin-like growth factor receptor ectodomain in complex with human insulin-like growth factor II. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Insulin-like growth factor II, Leucine-zippered human type 1 insulin-like growth factor receptor ectodomain | | Authors: | Xu, Y, Kirk, N.S, Lawrence, M.C, Croll, T.I. | | Deposit date: | 2020-02-19 | | Release date: | 2020-05-13 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | How IGF-II Binds to the Human Type 1 Insulin-like Growth Factor Receptor.
Structure, 28, 2020
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4R2W
 | | X-ray structure of uridine phosphorylase from Shewanella oneidensis MR-1 in complex with uridine at 1.6 A resolution | | Descriptor: | GLYCEROL, SULFATE ION, URIDINE, ... | | Authors: | Safonova, T.N, Mordkovich, N.N, Manuvera, V.A, Veiko, V.P, Popov, V.O, Polyakov, K.P. | | Deposit date: | 2014-08-13 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-syn conformation of uridine and asymmetry of the hexameric molecule revealed in the high-resolution structures of Shewanella oneidensis MR-1 uridine phosphorylase in the free form and in complex with uridine.
Acta Crystallogr.,Sect.D, 70, 2014
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4QYH
 | | CHK1 kinase domain in complex with diazacarbazole GNE-783 | | Descriptor: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Wiesmann, C, Wu, P. | | Deposit date: | 2014-07-24 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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9QB5
 | | AP2-associated protein kinase 1 (AAK1) bound to CKJB68 | | Descriptor: | AP2-associated protein kinase 1, SULFATE ION, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Preuss, F, Mensing, T.E, Hanke, T, Knapp, S, Mathea, S. | | Deposit date: | 2025-02-28 | | Release date: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | AP2-associated protein kinase 1 (AAK1) bound to CKJB68
To Be Published
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9Q9N
 | | HSV-1 prefusion glycoprotein B bound by Nb1_gbHSV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein B, Nb1_gbHSV | | Authors: | Vollmer, B, Mulvaney, T, Ebel, H, Nentwig, J, Gruenewald, K. | | Deposit date: | 2025-02-26 | | Release date: | 2025-09-03 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A nanobody specific to prefusion glycoprotein B neutralizes HSV-1 and HSV-2.
Nature, 2025
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6W4M
 | | CRYSTAL STRUCTURE OF THE ADCC-POTENT, WEAKLY NEUTRALIZING HIV ENV CO-RECEPTOR BINDING SITE ANTIBODY N12-I2 FAB IN COMPLEX WITH HIV-1 CLADE A/E GP120 AND M48U1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTI-HIV ANTIBODY N12-I2 FAB HEAVY CHAIN, ANTI-HIV ANTIBODY N12-I2 FAB LIGHT CHAIN, ... | | Authors: | Tolbert, W.D, Gohain, N, Pazgier, M. | | Deposit date: | 2020-03-11 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Defining rules governing recognition and Fc-mediated effector functions to the HIV-1 co-receptor binding site.
Bmc Biol., 18, 2020
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9U9C
 | | Crystal structure of NDM-1 in complex with hydrolyzed amoxicillin | | Descriptor: | (2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Shi, X, Zhang, Q, Liu, W. | | Deposit date: | 2025-03-27 | | Release date: | 2025-07-09 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure reveals the hydrophilic R1 group impairs NDM-1-ligand binding via water penetration at L3.
J Struct Biol X, 12, 2025
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9NPH
 | | X-ray crystal structure of recombinant Can f 1 in complex with human IgE mAb 1J11 Fab | | Descriptor: | 1J11 Fab heavy chain, 1J11 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Khatri, K, Ball, A, Smith, S.A, Champan, M.D, Pomes, A, Chruszcz, M. | | Deposit date: | 2025-03-11 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.592 Å) | | Cite: | Human IgE monoclonal antibodies define two unusual epitopes trapping dog allergen Can f 1 in different conformations.
Protein Sci., 34, 2025
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1DQP
 | | CRYSTAL STRUCTURE OF GIARDIA GUANINE PHOSPHORIBOSYLTRANSFERASE COMPLEXED WITH IMMUCILLING | | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL, GUANINE PHOSPHORIBOSYLTRANSFERASE, ISOPROPYL ALCOHOL | | Authors: | Shi, W, Munagala, N.R, Wang, C.C, Li, C.M, Tyler, P.C, Furneaux, R.H, Grubmeyer, C, Schramm, V.L, Almo, S.C. | | Deposit date: | 2000-01-04 | | Release date: | 2000-07-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structures of Giardia lamblia guanine phosphoribosyltransferase at 1.75 A(,).
Biochemistry, 39, 2000
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9S6W
 | | HIV-1 capsid (M-group) - native in complex with JW3-100 | | Descriptor: | (S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-hydroxy-1H-indol-3-yl)acetamide, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Govasli, M.A.L, Pinotsis, N, Towers, G, Selwood, D, Jacques, D.A. | | Deposit date: | 2025-08-01 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2.074 Å) | | Cite: | Cofactor-mimicking HIV-1 capsid inhibitors, and their escape mutants, drive innate immune sensing
To Be Published
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4R3B
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9NTB
 | | Crystal structure of human HDAC2 in complex with TNG260 | | Descriptor: | (R)-N-(4-amino-4'-fluoro-[1,1'-biphenyl]-3-yl)-4-(S-methylsulfonimidoyl)benzamide, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | McMillan, B.J, Whittington, D.A. | | Deposit date: | 2025-03-18 | | Release date: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | TNG260 is a Small-Molecule CoREST Inhibitor that Sensitizes STK11-Mutant Tumors to Anti-PD-1 Immunotherapy.
Cancer Res., 2025
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7M9O
 | | HIV-1 Protease (I84V) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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6VKD
 | | Crystal Structure of Inhibitor JNJ-36689282 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, Prefusion RSV F (DS-Cav1), ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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7M9P
 | | HIV-1 Protease (I84V) in Complex with LR3-55 | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9M
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-55 | | Descriptor: | Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9N
 | | HIV-1 Protease (I84V) in Complex with LR3-68 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9K
 | | HIV-1 Protease WT (NL4-3) in Complex with LR3-48 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.838 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
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7M9I
 | | HIV-1 Protease (I84V) in Complex with LR2-26 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.817 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with LR2-26
To Be Published
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7MA1
 | | HIV-1 Protease (I84V) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with GRL-98065
To Be Published
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7MA2
 | | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.869 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with a Darunavir Derivative
To Be Published
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7M9G
 | | HIV-1 Protease (I84V) in Complex with LR2-18 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with LR2-18
To Be Published
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7M9H
 | | HIV-1 Protease (I84V) in Complex with LR2-20 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with LR2-20
To Be Published
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