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4RHV
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BU of 4rhv by Molmil
THE USE OF MOLECULAR-REPLACEMENT PHASES FOR THE REFINEMENT OF THE HUMAN RHINOVIRUS 14 STRUCTURE
Descriptor: HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP3), ...
Authors:Arnold, E, Rossmann, M.G.
Deposit date:1988-01-25
Release date:1988-04-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:The use of molecular-replacement phases for the refinement of the human rhinovirus 14 structure.
Acta Crystallogr.,Sect.A, 44, 1988
1VRH
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BU of 1vrh by Molmil
HRV14/SDZ 880-061 COMPLEX
Descriptor: 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER, RHINOVIRUS 14
Authors:Oren, D.A, Zhang, A, Arnold, E.
Deposit date:1996-02-26
Release date:1997-02-12
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis and activity of piperazine-containing antirhinoviral agents and crystal structure of SDZ 880-061 bound to human rhinovirus 14.
J.Mol.Biol., 259, 1996
1QE1
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BU of 1qe1 by Molmil
CRYSTAL STRUCTURE OF 3TC-RESISTANT M184I MUTANT OF HIV-1 REVERSE TRANSCRIPTASE
Descriptor: REVERSE TRANSCRIPTASE, SUBUNIT P51, SUBUNIT P66
Authors:Sarafianos, S.G, Das, K, Ding, J, Hughes, S.H, Arnold, E.
Deposit date:1999-07-12
Release date:1999-08-30
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Lamivudine (3TC) resistance in HIV-1 reverse transcriptase involves steric hindrance with beta-branched amino acids.
Proc.Natl.Acad.Sci.USA, 96, 1999
1BQN
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BU of 1bqn by Molmil
TYR 188 LEU HIV-1 RT/HBY 097
Descriptor: (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE
Authors:Hsiou, Y, Das, K, Ding, J, Arnold, E.
Deposit date:1998-08-17
Release date:1999-01-06
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
1BQM
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BU of 1bqm by Molmil
HIV-1 RT/HBY 097
Descriptor: (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE, REVERSE TRANSCRIPTASE
Authors:Hsiou, Y, Das, K, Ding, J, Arnold, E.
Deposit date:1998-08-17
Release date:1999-01-06
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance.
J.Mol.Biol., 284, 1998
3KLF
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BU of 3klf by Molmil
Crystal structure of wild-type HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA
Descriptor: DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(2DA))-3'), DNA (5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), GLYCEROL, ...
Authors:Tu, X, Das, K, Sarafianos, S.G, Arnold, E.
Deposit date:2009-11-07
Release date:2010-09-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structural basis of HIV-1 resistance to AZT by excision.
Nat.Struct.Mol.Biol., 17, 2010
3KLE
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BU of 3kle by Molmil
Crystal structure of AZT-resistant HIV-1 Reverse Transcriptase crosslinked to a DSDNA with a bound excision product, AZTPPPPA
Descriptor: DNA (25-MER), DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(2DA))-3'), GLYCEROL, ...
Authors:Tu, X, Das, K, Sarafianos, S.G, Arnold, E.
Deposit date:2009-11-07
Release date:2010-09-22
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis of HIV-1 resistance to AZT by excision.
Nat.Struct.Mol.Biol., 17, 2010
2BE2
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BU of 2be2 by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with R221239
Descriptor: 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE, GLYCEROL, MANGANESE (II) ION, ...
Authors:Himmel, D.M, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Nguyen, C.H, Grierson, D.S, Arnold, E.
Deposit date:2005-10-21
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
2B5J
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BU of 2b5j by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481
Descriptor: (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE, MANGANESE (II) ION, Reverse transcriptase P51 SUBUNIT, ...
Authors:Himmel, D.H, Das, K, Clark Jr, A.D, Hughes, S.H, Benjahad, A, Oumouch, S, Guillemont, J, Coupa, S, Poncelet, A, Csoka, I, Meyer, C, Andries, K, Mguyen, C.H, Grierson, D.S, Arnold, E.
Deposit date:2005-09-28
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
2BAN
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BU of 2ban by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R157208
Descriptor: 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE, MANGANESE (II) ION, Reverse transcriptase P51 subunit, ...
Authors:Das, K, Arnold, E.
Deposit date:2005-10-14
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
1ZYR
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BU of 1zyr by Molmil
Structure of Thermus thermophilus RNA polymerase holoenzyme in complex with the antibiotic streptolydigin
Descriptor: DNA-directed RNA polymerase alpha chain, DNA-directed RNA polymerase beta chain, DNA-directed RNA polymerase omega chain, ...
Authors:Tuske, S, Sarafianos, S.G, Wang, X, Hudson, B, Sineva, E, Mukhopadhyay, J, Birktoft, J.J, Leroy, O, Ismail, S, Clark, A.D, Dharia, C, Napoli, A, Laptenko, O, Lee, J, Borukhov, S, Ebright, R.H, Arnold, E.
Deposit date:2005-06-10
Release date:2005-09-13
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Inhibition of bacterial RNA polymerase by streptolydigin: stabilization of a straight-bridge-helix active-center conformation.
Cell(Cambridge,Mass.), 122, 2005
3V81
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BU of 3v81 by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and the nonnucleoside inhibitor nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2011-12-22
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8503 Å)
Cite:HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
3V6D
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BU of 3v6d by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) cross-linked with AZT-terminated DNA
Descriptor: DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2011-12-19
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7048 Å)
Cite:HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
3V4I
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BU of 3v4i by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and AZTTP
Descriptor: 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3'), DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2011-12-15
Release date:2012-01-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7983 Å)
Cite:HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.
Nat.Struct.Mol.Biol., 19, 2012
4Q0B
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BU of 4q0b by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with gap-RNA/DNA and Nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*G)-3', ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2014-04-01
Release date:2014-06-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
4PWD
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BU of 4pwd by Molmil
Crystal structure of HIV-1 reverse transcriptase in complex with bulge-RNA/DNA and Nevirapine
Descriptor: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*G)-3', 5'-R(*AP*UP*GP*GP*UP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*AP*CP*AP*GP*GP*GP*AP*CP*UP*GP*U)-3', ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2014-03-19
Release date:2014-06-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
4R5P
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BU of 4r5p by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor
Descriptor: 5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', 5'-D(*TP*GP*GP*AP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3', HIV-1 reverse transcriptase, ...
Authors:Das, K, Martinez, S.E, Arnold, E.
Deposit date:2014-08-21
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.894 Å)
Cite:Alpha-carboxy nucleoside phosphonates as universal nucleoside triphosphate mimics.
Proc.Natl.Acad.Sci.USA, 112, 2015
2ZE2
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BU of 2ze2 by Molmil
Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor
Descriptor: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
Deposit date:2007-12-05
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3BGR
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BU of 3bgr by Molmil
Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ...
Authors:Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
Deposit date:2007-11-27
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
2ZD1
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BU of 2zd1 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ...
Authors:Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E.
Deposit date:2007-11-16
Release date:2008-02-12
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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
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
4M5U
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BU of 4m5u by Molmil
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
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
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

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