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5CXR
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BU of 5cxr by Molmil
Influenza endonuclease complexed with 4-bromopyrazole
Descriptor: 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2015-07-29
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Rapid experimental SAD phasing and hot-spot identification with halogenated fragments.
IUCrJ, 3, 2016
5CYQ
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BU of 5cyq by Molmil
HIV-1 reverse transcriptase complexed with 4-bromopyrazole
Descriptor: 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, BROMIDE ION, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2015-07-30
Release date:2015-12-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.147 Å)
Cite:Rapid experimental SAD phasing and hot-spot identification with halogenated fragments.
IUCrJ, 3, 2016
5CYM
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BU of 5cym by Molmil
HIV-1 reverse transcriptase complexed with 4-iodopyrazole
Descriptor: 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2015-07-30
Release date:2015-12-30
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rapid experimental SAD phasing and hot spot identification with halogenated fragments
Iucrj, 3, 2016
5CW1
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BU of 5cw1 by Molmil
Proteinase K complexed with 4-iodopyrazole
Descriptor: 4-IODOPYRAZOLE, IODIDE ION, Proteinase K, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2015-07-27
Release date:2015-12-30
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Rapid experimental SAD phasing and hot spot identification with halogenated fragments
Iucrj, 3, 2016
4ICL
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BU of 4icl by Molmil
HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site
Descriptor: 4-(4-methylpiperazin-1-yl)benzoic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-10
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IG0
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BU of 4ig0 by Molmil
HIV-1 reverse transcriptase with bound fragment at the 507 site
Descriptor: 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one, DIMETHYL SULFOXIDE, P51 RT, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IG3
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BU of 4ig3 by Molmil
HIV-1 reverse transcriptase with bound fragment near Knuckles site
Descriptor: (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IFY
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BU of 4ify by Molmil
HIV-1 reverse transcriptase with bound fragment at the Knuckles site
Descriptor: 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IDK
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BU of 4idk by Molmil
HIV-1 reverse transcriptase with bound fragment at the 428 site
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-12
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4IFV
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BU of 4ifv by Molmil
Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ...
Authors:Bauman, J.D, Patel, D, Fromer, M, Arnold, E.
Deposit date:2012-12-15
Release date:2013-02-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4ID5
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BU of 4id5 by Molmil
HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site
Descriptor: 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2012-12-11
Release date:2013-02-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4KFB
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BU of 4kfb by Molmil
HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ...
Authors:Bauman, J.D, Patel, D, Arnold, E.
Deposit date:2013-04-26
Release date:2013-05-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
4LN7
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BU of 4ln7 by Molmil
5,6-bis(4-fluorophenyl)-3-hydroxy-2,5-dihydropyridin-2-one bound to influenza 2009 pH1N1 endonuclease
Descriptor: 1,2-ETHANEDIOL, 5,6-bis(4-fluorophenyl)pyridine-2,3-diol, MAGNESIUM ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-07-11
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4M5Q
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BU of 4m5q by Molmil
High-resolution apo influenza 2009 H1N1 endonuclease structure
Descriptor: 1,2-ETHANEDIOL, MANGANESE (II) ION, Polymerase PA
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-08-08
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.534 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4M4Q
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BU of 4m4q by Molmil
6-(4-fluorophenyl)-3-hydroxy-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl] -1,2-dihydropyridin-2-one bound to influenza 2009 H1N1 endonuclease
Descriptor: 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol, MAGNESIUM ION, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-08-07
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4M5R
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BU of 4m5r by Molmil
High-resolution influenza 2009 H1N1 endonuclease bound to 4-(1H-IMIDAZOL-1-YL)PHENOL
Descriptor: 1,2-ETHANEDIOL, 4-(1H-IMIDAZOL-1-YL)PHENOL, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-08-08
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4M5O
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BU of 4m5o by Molmil
3-HYDROXY-6-PHENYL-1,2-DIHYDROPYRIDIN-2-ONE bound to influenza 2009 H1N1 endonuclease
Descriptor: 1,2-ETHANEDIOL, 3-hydroxy-6-phenylpyridin-2(5H)-one, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-08-08
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4M5V
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BU of 4m5v by Molmil
Influenza 2009 H1N1 endonuclease with 100 millimolar calcium
Descriptor: CALCIUM ION, Polymerase PA, SULFATE ION
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-08-08
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4MK1
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BU of 4mk1 by Molmil
5-bromopyridine-2,3-diol bound to influenza 2009 pH1N1 endonuclease
Descriptor: 1,2-ETHANEDIOL, 5-bromo-3-hydroxypyridin-2(1H)-one, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-09-04
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4MK5
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BU of 4mk5 by Molmil
6-(3-methoxyphenyl)pyridine-2,3-diol bound to influenza 2009 pH1N1 endonuclease
Descriptor: 1,2-ETHANEDIOL, 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-09-04
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4MK2
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BU of 4mk2 by Molmil
3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile bound to influenza 2009 pH1N1 endonuclease
Descriptor: 1,2-ETHANEDIOL, 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2013-09-04
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
4W9S
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BU of 4w9s by Molmil
2-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxypyrimidin-4(3H)-one bound to influenza 2009 H1N1 endonuclease
Descriptor: 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one, MANGANESE (II) ION, Polymerase acidic protein, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2014-08-27
Release date:2014-10-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Phenyl Substituted 4-Hydroxypyridazin-3(2H)-ones and 5-Hydroxypyrimidin-4(3H)-ones: Inhibitors of Influenza A Endonuclease.
J.Med.Chem., 57, 2014
6NEM
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BU of 6nem by Molmil
3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one bound to influenza 2009 pH1N1 endonuclease
Descriptor: 3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one, MANGANESE (II) ION, Polymerase acidic protein, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2018-12-17
Release date:2019-05-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Aryl and Arylalkyl Substituted 3-Hydroxypyridin-2(1H)-ones: Synthesis and Evaluation as Inhibitors of Influenza A Endonuclease.
Chemmedchem, 14, 2019
6NEL
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BU of 6nel by Molmil
4-(2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzoic acid bound to influenza 2009 pH1N1 endonuclease
Descriptor: 4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid, MAGNESIUM ION, MANGANESE (II) ION, ...
Authors:Bauman, J.D, Arnold, E.
Deposit date:2018-12-17
Release date:2019-05-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Aryl and Arylalkyl Substituted 3-Hydroxypyridin-2(1H)-ones: Synthesis and Evaluation as Inhibitors of Influenza A Endonuclease.
Chemmedchem, 14, 2019
4G1Q
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BU of 4g1q by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug
Descriptor: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, MAGNESIUM ION, ...
Authors:Bauman, J.D, Patel, D, Das, K, Arnold, E.
Deposit date:2012-07-11
Release date:2013-02-06
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase.
Nat Chem, 5, 2013

 

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