8DTW
 
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023036 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MAGNESIUM ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-07-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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8E4S
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023034 | | Descriptor: | 5-hydroxy-6-oxo-N-[2-(pyridin-4-yl)ethyl]-2-{[2-(trifluoromethyl)phenyl]methyl}-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-08-18 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7UQ1
 | | The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and a single Mg ion at the dinuclear binding site | | Descriptor: | ADENOSINE MONOPHOSPHATE, Fatty Acid Kinase A, GLYCEROL, ... | | Authors: | Cuypers, M.G, Subramanian, C, Seetharaman, J, Rock, C.O, White, S.W. | | Deposit date: | 2022-04-18 | | Release date: | 2022-05-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase.
J.Biol.Chem., 298, 2022
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7UMR
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-1 (trans-form) | | Descriptor: | (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-04-07 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7UUH
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-2 (cis-form) | | Descriptor: | (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-04-28 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7SG3
 | | The X-ray crystal structure of the Staphylococcus aureus Fatty Acid Kinase B1 mutant A121I-A158L to 2.35 Angstrom resolution (Open form chain A, Palmitate bound) | | Descriptor: | Fatty Acid Kinase B1, PALMITIC ACID | | Authors: | Cuypers, M.G, Gullett, J.M, Rock, C.O, White, S.W. | | Deposit date: | 2021-10-04 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of structural transitions in bacterial fatty acid binding proteins that permit ligand entry and exit at membranes.
J.Biol.Chem., 298, 2022
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7SCL
 | | The X-ray crystal structure of Staphylococcus aureus Fatty Acid Kinase B1 (FakB1) mutant R173A in complex with Palmitate to 1.60 Angstrom resolution | | Descriptor: | Fatty Acid Kinase B1, GLYCEROL, PALMITIC ACID | | Authors: | Cuypers, M.G, Gullett, J.M, Subramanian, C, Rock, C.O, White, S.W. | | Deposit date: | 2021-09-28 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of structural transitions in bacterial fatty acid binding proteins that permit ligand entry and exit at membranes.
J.Biol.Chem., 298, 2022
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7N68
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988288 | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein,Polymerase acidic protein, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-06-07 | | Release date: | 2022-06-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7LM4
 | | The crystal structure of the I38T mutant PA Endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2021-02-05 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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8DPJ
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-07-15 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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8DIP
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-06-29 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6V6X
 | | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000988632 | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2019-12-06 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VG9
 | | The crystal structure of the 2009 H1N1/California PA endonuclease I38T mutant in complex with SJ000986248 | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-01-07 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6V9E
 | | The crystal structure of the 2009 H1N1 PA endonuclease wild type in complex with SJ000988632 | | Descriptor: | 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one), MANGANESE (II) ION, N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2019-12-13 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VBR
 | | The crystal structure of the 2009 H1N1/California PA endonuclease wild type in complex with SJ000986248 | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2019-12-19 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VL3
 | | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986436 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2020-01-22 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VJH
 | | The crystal structure of the 2009 H1N1/California PA endonuclease wild type in complex with SJ000986192 | | Descriptor: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-01-16 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VIV
 | | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986192 | | Descriptor: | 2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-01-14 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6WIJ
 | | The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986448 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-04-10 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6WJ4
 | | The crystal structure of the 2009/H1N1/California PA endonuclease wild type in complex with SJ000986448 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Rankovic, Z, White, S.W. | | Deposit date: | 2020-04-11 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7M0N
 | | The crystal structure of wild type PA endonuclease (A/Vietnam/1203/2004) in complex with Raltegravir | | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W. | | Deposit date: | 2021-03-11 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7MPF
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000986436 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-05-04 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7MTY
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988569 | | Descriptor: | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-05-13 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7N47
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-06-03 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7N55
 | | The crystal structure of the mutant I38T PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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