6Q5V
 
 | | 1-Cys SiPrx, a Prx6-family 1-Cys peroxiredoxin of the thermoacidophilic archaeon Sulfolobus islandicus | | Descriptor: | Peroxiredoxin | | Authors: | Stroobants, S, Maes, D, Peeters, E, van Molle, I. | | Deposit date: | 2018-12-09 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.747 Å) | | Cite: | Structure of the Prx6-subfamily 1-Cys peroxiredoxin from Sulfolobus islandicus.
Acta Crystallogr.,Sect.F, 75, 2019
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6W45
 | | Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3 | | Descriptor: | 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6W4C
 | | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5 | | Descriptor: | 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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8RPT
 | | Crystal structure of human DNPH1 mutant- D80A | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxynucleoside 5'-phosphate N-hydrolase 1, CHLORIDE ION, ... | | Authors: | Devi, S, da Silva, R.G. | | Deposit date: | 2024-01-17 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human 2'-Deoxynucleoside 5'-Phosphate N-Hydrolase 1: The Catalytic Roles of Tyr24 and Asp80.
Chembiochem, 25, 2024
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6OFI
 | | CRYSTAL STRUCTURE OF the RV144 C1-C2 SPECIFIC ANTIBODY CH55 FAB IN COMPLEX WITH HIV-1 CLADE A/E GP120 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CH55 Fab heavy chain, CH55 Fab light chain, ... | | Authors: | Tolbert, W.D, Yan, F, Van, V, Pazgier, M. | | Deposit date: | 2019-03-29 | | Release date: | 2020-06-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.85 Å) | | Cite: | Recognition Patterns of the C1/C2 Epitopes Involved in Fc-Mediated Response in HIV-1 Natural Infection and the RV114 Vaccine Trial.
Mbio, 11, 2020
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6OZ2
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6PFY
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6STU
 | | Adenovirus 30 Fiber Knob protein | | Descriptor: | 1,2-ETHANEDIOL, Fiber, GLUTAMIC ACID | | Authors: | Baker, A.T, Mundy, R.M, Rizkallah, P.J, Parker, A.L. | | Deposit date: | 2019-09-11 | | Release date: | 2020-09-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Broad sialic acid usage amongst species D human adenovirus
npj Viruses, 1, 2023
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8DXE
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8OJS
 | | Crystal structure of the human IgD Fab - structure Fab1 | | Descriptor: | 1,2-ETHANEDIOL, Human IgD Fab heavy chain, Human IgD Fab light chain, ... | | Authors: | Davies, A.M, Beavil, R.L, McDonnell, J.M. | | Deposit date: | 2023-03-24 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structures of the human IgD Fab reveal insights into C H 1 domain diversity.
Mol.Immunol., 159, 2023
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8OJV
 | | Crystal structure of the human IgD Fab - structure Fab4 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Davies, A.M, Beavil, R.L, McDonnell, J.M. | | Deposit date: | 2023-03-24 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the human IgD Fab reveal insights into C H 1 domain diversity.
Mol.Immunol., 159, 2023
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8OFU
 | | Human adenovirus type 53 fiber-knob protein | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Fiber protein, ... | | Authors: | Rizkallah, P.J, Parker, A.L, Mundy, R.M, Baker, A.T. | | Deposit date: | 2023-03-16 | | Release date: | 2023-09-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Broad sialic acid usage amongst species D human adenovirus.
Npj Viruses, 1, 2023
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6VNT
 | | Tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and sodium ion at the metal coordination site at 1.25 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... | | Authors: | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and sodium ion at the metal coordination site at 1.25 Angstrom resolution.
To be Published
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6NN4
 | | The structure of human liver pyruvate kinase, hLPYK-D499N, in complex with Fru-1,6-BP | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, PHOSPHOENOLPYRUVATE, ... | | Authors: | McFarlane, J.S, Ronnebaum, T.A, Meneely, K.M, Fenton, A.W, Lamb, A.L. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Changes in the allosteric site of human liver pyruvate kinase upon activator binding include the breakage of an intersubunit cation-pi bond.
Acta Crystallogr.,Sect.F, 75, 2019
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8QGB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G, Lionne, C. | | Deposit date: | 2023-09-05 | | Release date: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To be published
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8SW5
 | | Protein Phosphatase 1 in complex with PP1-specific Phosphatase targeting peptide (PhosTAP) version 1 | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, PP1-specific Phosphatase-Targeting Peptide version 1, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | A protein phosphatase 1 specific phos phatase ta rgeting p eptide (PhosTAP) to identify the PP1 phosphatome.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6YU9
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6HMB
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 Gene product) IN COMPLEX WITH the inhibitor CX-4945 (Silmitasertib) | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Applegate, V.M, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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8U6A
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (JLJ729), a non-nucleoside inhibitor | | Descriptor: | N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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6OE3
 | | Crystal Structure of HIV-1 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, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | | Authors: | Bertoletti, N, Kudalkar, S.N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L. | | Deposit date: | 2019-03-27 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
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6OQX
 | | Human Liver Receptor Homolog-1 bound to the agonist 5N and a fragment of the Tif2 coregulator | | Descriptor: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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6OR1
 | | Human LRH-1 bound to the agonist 2N and a fragment of the Tif2 coregulator | | Descriptor: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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8SBN
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6OD6
 | | Structure of BACE-1 in complex with Ligand 13 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Authors: | Shaffer, P.L. | | Deposit date: | 2019-03-26 | | Release date: | 2019-09-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads.
Acs Med.Chem.Lett., 10, 2019
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6OQY
 | | Human LRH-1 bound to the agonist 6N and a fragment of the Tif2 coregulator | | Descriptor: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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