5ZDS
 
 | | Crystal structure of the second PDZ domain of Frmpd2 | | Descriptor: | FERM and PDZ domain-containing 2 | | Authors: | Lu, X, Wang, X.F. | | Deposit date: | 2018-02-24 | | Release date: | 2019-02-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The second PDZ domain of scaffold protein Frmpd2 binds to GluN2A of NMDA receptors.
Biochem.Biophys.Res.Commun., 516, 2019
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6CHL
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-22 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6CHQ
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-22 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6CHM
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6CCK
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CCN
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide | | Descriptor: | (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide, Phosphopantetheine adenylyltransferase, SULFATE ION | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CCL
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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6CHP
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6LHE
 | | Crystal Structure of Gold-bound NDM-1 | | Descriptor: | GOLD ION, Metallo-beta-lactamase type 2, SULFATE ION | | Authors: | Wang, H, Sun, H, Wang, M. | | Deposit date: | 2019-12-07 | | Release date: | 2020-09-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.206 Å) | | Cite: | Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
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8IQ0
 | | Crystal structure of hydrogen sulfide-bound superoxide dismutase in oxidized state | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Zhou, J.H, Huang, W.X, Cheng, R.X, Zhang, P.J, Zhu, Y.C. | | Deposit date: | 2023-03-15 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Hydrogen sulfide functions as a micro-modulator bound at the copper active site of Cu/Zn-SOD to regulate the catalytic activity of the enzyme.
Cell Rep, 42, 2023
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8IQ1
 | | Crystal structure of hydrogen sulfide-bound superoxide dismutase in reduced state | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Zhou, J.H, Huang, W.X, Cheng, R.X, Zhang, P.J, Zhu, Y.C. | | Deposit date: | 2023-03-15 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hydrogen sulfide functions as a micro-modulator bound at the copper active site of Cu/Zn-SOD to regulate the catalytic activity of the enzyme.
Cell Rep, 42, 2023
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8TTY
 | | Crystal structure of monkey TLR7 ectodomain with compound 5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine, ... | | Authors: | Critton, D.A. | | Deposit date: | 2023-08-15 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
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8TTZ
 | | Crystal structure of monkey TLR7 ectodomain with compound 20 | | Descriptor: | (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Critton, D.A. | | Deposit date: | 2023-08-15 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Discovery of Novel TLR7 Agonists as Systemic Agent for Combination With aPD1 for Use in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
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5ZO0
 | | Neutron structure of xylanase at pD5.4 | | Descriptor: | Endo-1,4-beta-xylanase 2 | | Authors: | Wan, Q, Li, Z.H. | | Deposit date: | 2018-04-12 | | Release date: | 2019-05-15 | | Last modified: | 2023-11-22 | | Method: | NEUTRON DIFFRACTION (1.648 Å) | | Cite: | Neutron structure of xylanase at pD5.4
To be published
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8X73
 | | Crystal structure of Peroxiredoxin I in complex with compound 19-069 | | Descriptor: | Peroxiredoxin-1, methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2023-11-22 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of a Novel Orally Bioavailable FLT3-PROTAC Degrader for Efficient Treatment of Acute Myeloid Leukemia and Overcoming Resistance of FLT3 Inhibitors.
J.Med.Chem., 67, 2024
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7VK9
 | | Crystal structure of xCas9 P411T | | Descriptor: | CRISPR-associated endonuclease Cas9/Csn1 | | Authors: | Bao, R, Liu, H.Y, Luo, Y.Z, Song, Y.J. | | Deposit date: | 2021-09-29 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural and Dynamics Studies of the Spcas9 Variant Provide Insights into the Regulatory Role of the REC1 Domain
Acs Catalysis, 12, 2022
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8DL9
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8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | Deposit date: | 2022-07-07 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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8DMD
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7RL2
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7RMT
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | | Descriptor: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNH
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | | Descriptor: | 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RLS
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-26 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RM2
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | | Descriptor: | 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-26 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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