5CW1
 
 | | 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
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1HPZ
 | | HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | | Descriptor: | ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE, POL POLYPROTEIN | | Authors: | Ding, J, Hsiou, Y, Arnold, E. | | Deposit date: | 2000-12-13 | | Release date: | 2001-05-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance.
J.Mol.Biol., 309, 2001
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1HYS
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH A POLYPURINE TRACT RNA:DNA | | Descriptor: | 5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*AP*AP*AP*AP*AP*GP*TP*GP*GP*CP*TP*G)-3', 5'-R(*UP*CP*AP*GP*CP*CP*AP*CP*UP*UP*UP*UP*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3', FAB-28 MONOCLONAL ANTIBODY FRAGMENT HEAVY CHAIN, ... | | Authors: | Sarafianos, S.G, Das, K, Tantillo, C, Clark Jr, A.D, Ding, J, Whitcomb, J, Boyer, P.L, Hughes, S.H, Arnold, E. | | Deposit date: | 2001-01-22 | | Release date: | 2001-03-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of HIV-1 reverse transcriptase in complex with a polypurine tract RNA:DNA.
EMBO J., 20, 2001
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1KXG
 | | The 2.0 Ang Resolution Structure of BLyS, B Lymphocyte Stimulator. | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, B lymphocyte stimulator, CITRIC ACID, ... | | Authors: | Oren, D.A, Li, Y, Volovik, Y, Morris, T.S, Dharia, C, Das, K, Galperina, O, Gentz, R, Arnold, E. | | Deposit date: | 2002-01-31 | | Release date: | 2002-03-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of BLyS receptor recognition.
Nat.Struct.Biol., 9, 2002
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1LXY
 | | Crystal Structure of Arginine Deiminase covalently linked with L-citrulline | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Arginine Deiminase, CITRULLINE | | Authors: | Das, K, Buttler, G.H, Kwiatkowski, V, Yadav, P, Arnold, E. | | Deposit date: | 2002-06-06 | | Release date: | 2004-01-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of arginine deiminase with covalent reaction intermediates; implications for catalytic mechanism
Structure, 12, 2004
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1M0S
 | | NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG ID IR21) | | Descriptor: | CITRIC ACID, Ribose-5-Phosphate Isomerase A | | Authors: | Das, K, Xiao, R, Acton, T, Montelione, G, Arnold, E, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2002-06-14 | | Release date: | 2002-09-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | D-RIBOSE-5-PHOSPHATE ISOMERASE, IR21
TO BE PUBLISHED
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4I2Q
 | | Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue | | Descriptor: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Gag-Pol polyprotein | | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2012-11-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7004 Å) | | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
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4I2P
 | | Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2012-11-22 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2964 Å) | | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
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4IG0
 | | 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
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4ICL
 | | 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
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4IG3
 | | 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
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4IFY
 | | 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
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4IDK
 | | 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
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4IFV
 | | 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
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4ID5
 | | 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
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4KFB
 | | 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
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4KIL
 | | 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease | | Descriptor: | 1,2-ETHANEDIOL, 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one, MANGANESE (II) ION, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2013-05-02 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 3-Hydroxyquinolin-2(1H)-ones As Inhibitors of Influenza A Endonuclease.
ACS Med Chem Lett, 4, 2013
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4KO0
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile, HIV-1 reverse transcriptase, ... | | Authors: | Das, K, Bauman, J.D, Arnold, E. | | Deposit date: | 2013-05-10 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility.
Bioorg.Med.Chem.Lett., 23, 2013
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4LN7
 | | 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
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4M4Q
 | | 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
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4M5U
 | | 5-(4-FLUOROPHENYL)-3-HYDROXY-6-[4-(1H-1,2,3,4-TETRAZOL-5-YL)PHENYL]-1,2-DIHYDROPYRIDIN-2-ONE bound to influenza 2009 pH1N1 endonuclease | | Descriptor: | 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one, MANGANESE (II) ION, Polymerase PA, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2013-08-08 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phenyl substituted 3-hydroxypyridin-2(1H)-ones: inhibitors of influenza A endonuclease.
Bioorg.Med.Chem., 21, 2013
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4M5Q
 | | 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
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4MEX
 | | Crystal structure of Escherichia coli RNA polymerase in complex with salinamide A | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Feng, Y, Zhang, Y, Arnold, E, Ebright, R.H. | | Deposit date: | 2013-08-27 | | Release date: | 2014-05-21 | | Last modified: | 2014-06-25 | | Method: | X-RAY DIFFRACTION (3.902 Å) | | Cite: | Transcription inhibition by the depsipeptide antibiotic salinamide A.
Elife, 3, 2014
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4M5O
 | | 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
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4M5R
 | | 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
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