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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
3KPE
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BU of 3kpe by Molmil
Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV
Descriptor: 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol, Fusion glycoprotein F0, TETRAETHYLENE GLYCOL
Authors:Roymans, D, De Bondt, H, Arnoult, E, Cummings, M.D, Van Vlijmen, H, Andries, K.
Deposit date:2009-11-16
Release date:2009-12-22
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein.
Proc.Natl.Acad.Sci.USA, 107, 2010
1R09
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BU of 1r09 by Molmil
HUMAN RHINOVIRUS 14 COMPLEXED WITH ANTIVIRAL COMPOUND R 61837
Descriptor: 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE, DIMETHYL SULFOXIDE, HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), ...
Authors:Chapman, M.S, Minor, I, Rossmann, M.G, Diana, G.D, Andries, K.
Deposit date:1990-05-04
Release date:1991-10-15
Last modified:2023-01-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Human rhinovirus 14 complexed with antiviral compound R 61837.
J.Mol.Biol., 217, 1991
1VBA
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BU of 1vba by Molmil
POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R78206
Descriptor: (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3
Authors:Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M.
Deposit date:1996-01-02
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
1VBB
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BU of 1vbb by Molmil
POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R80633
Descriptor: (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3
Authors:Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M.
Deposit date:1996-01-02
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
1VBC
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BU of 1vbc by Molmil
POLIOVIRUS (TYPE 3, SABIN STRAIN) (P3/SABIN, P3/LEON/12A(1)B) COMPLEXED WITH R77975
Descriptor: (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3
Authors:Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M.
Deposit date:1996-01-02
Release date:1996-07-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
1VBD
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BU of 1vbd by Molmil
POLIOVIRUS (TYPE 1, MAHONEY STRAIN) COMPLEXED WITH R78206
Descriptor: (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 1 MAHONEY
Authors:Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M.
Deposit date:1996-01-02
Release date:1996-07-11
Last modified:2023-04-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
1VBE
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BU of 1vbe by Molmil
POLIOVIRUS (TYPE 3, SABIN STRAIN, MUTANT 242-H2) COMPLEXED WITH R78206
Descriptor: (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE, MYRISTIC ACID, POLIOVIRUS TYPE 3
Authors:Grant, R.A, Hiremath, C.N, Filman, D.J, Syed, R, Andries, K, Hogle, J.M.
Deposit date:1996-01-02
Release date:1996-07-11
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of poliovirus complexes with anti-viral drugs: implications for viral stability and drug design.
Curr.Biol., 4, 1994
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:2023-08-09
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:2023-08-09
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
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
1HNV
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BU of 1hnv by Molmil
STRUCTURE OF HIV-1 RT(SLASH)TIBO R 86183 COMPLEX REVEALS SIMILARITY IN THE BINDING OF DIVERSE NONNUCLEOSIDE INHIBITORS
Descriptor: 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66)
Authors:Das, K, Ding, J, Arnold, E.
Deposit date:1995-03-30
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.
Nat.Struct.Biol., 2, 1995
1S6Q
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BU of 1s6q by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681
Descriptor: 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase]
Authors:Das, K, Arnold, E.
Deposit date:2004-01-26
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
1S6P
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BU of 1s6p by Molmil
CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943
Descriptor: 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA, MAGNESIUM ION, POL polyprotein [Contains: Reverse transcriptase]
Authors:Das, K, Arnold, E.
Deposit date:2004-01-26
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
1S9E
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BU of 1s9e by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385
Descriptor: 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase]
Authors:Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
1S9G
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BU of 1s9g by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394.
Descriptor: 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase]
Authors:Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E.
Deposit date:2004-02-04
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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
1SUQ
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BU of 1suq by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R185545
Descriptor: (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL, MAGNESIUM ION, REVERSE TRANSCRIPTASE
Authors:Das, K, Arnold, E.
Deposit date:2004-03-26
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
1SV5
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BU of 1sv5 by Molmil
CRYSTAL STRUCTURE OF K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165335
Descriptor: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse Transcriptase
Authors:Das, K, Arnold, E.
Deposit date:2004-03-27
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004
1DLO
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BU of 1dlo by Molmil
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1
Descriptor: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE
Authors:Hsiou, Y, Ding, J, Das, K, Hughes, S, Arnold, E.
Deposit date:1996-04-17
Release date:1996-08-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of unliganded HIV-1 reverse transcriptase at 2.7 A resolution: implications of conformational changes for polymerization and inhibition mechanisms.
Structure, 4, 1996
1HNI
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BU of 1hni by Molmil
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION
Descriptor: (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66)
Authors:Ding, J, Das, K, Arnold, E.
Deposit date:1995-02-28
Release date:1995-06-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of HIV-1 reverse transcriptase in a complex with the non-nucleoside inhibitor alpha-APA R 95845 at 2.8 A resolution.
Structure, 3, 1995
1TVR
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BU of 1tvr by Molmil
HIV-1 RT/9-CL TIBO
Descriptor: 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE
Authors:Das, K, Ding, J, Hsiou, Y, Arnold, E.
Deposit date:1996-04-16
Release date:1997-03-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
1UWB
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BU of 1uwb by Molmil
TYR 181 CYS HIV-1 RT/8-CL TIBO
Descriptor: 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE, REVERSE TRANSCRIPTASE
Authors:Das, K, Ding, J, Hsiou, Y, Arnold, E.
Deposit date:1996-11-21
Release date:1997-05-15
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.
J.Mol.Biol., 264, 1996
4NCR
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BU of 4ncr by Molmil
Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169
Descriptor: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Neres, J, Pojer, F, Cole, S.T.
Deposit date:2013-10-25
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Towards a new combination therapy for tuberculosis with next generation benzothiazinones.
EMBO Mol Med, 6, 2014

 

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