7OZW
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![BU of 7ozw by Molmil](/molmil-images/mine/7ozw) | |
7OTZ
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![BU of 7otz by Molmil](/molmil-images/mine/7otz) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-259 | Descriptor: | (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Martinez, S.E, Singh, A.K, Gu, W, Das, K. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Exploring the dNTP -binding site of HIV-1 reverse transcriptase for inhibitor design. Eur.J.Med.Chem., 225, 2021
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7AHX
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![BU of 7ahx by Molmil](/molmil-images/mine/7ahx) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-25 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AID
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![BU of 7aid by Molmil](/molmil-images/mine/7aid) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND D-ASPARTATE TENOFOVIR | Descriptor: | D-Aspartate Tenofovir, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-26 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AII
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![BU of 7aii by Molmil](/molmil-images/mine/7aii) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIG
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![BU of 7aig by Molmil](/molmil-images/mine/7aig) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIJ
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![BU of 7aij by Molmil](/molmil-images/mine/7aij) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-METHIONINE TENOFOVIR | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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7AIF
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![BU of 7aif by Molmil](/molmil-images/mine/7aif) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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6DV9
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![BU of 6dv9 by Molmil](/molmil-images/mine/6dv9) | Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF sigma factor L) containing 5nt RNA with 4nt spacer | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*GP*G)-3'), DNA (5'-D(P*CP*GP*TP*GP*TP*CP*AP*GP*AP*GP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2018-06-23 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural basis of ECF-sigma-factor-dependent transcription initiation. Nat Commun, 10, 2019
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6DVB
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![BU of 6dvb by Molmil](/molmil-images/mine/6dvb) | Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF sigma factor L) containing 5nt RNA with 5nt spacer | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*GP*G)-3'), DNA (5'-D(P*CP*GP*TP*GP*TP*CP*AP*GP*TP*AP*GP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2018-06-23 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural basis of ECF-sigma-factor-dependent transcription initiation. Nat Commun, 10, 2019
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6DVE
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![BU of 6dve by Molmil](/molmil-images/mine/6dve) | Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF selenomethionine-labelled sigma factor L) with 6 nt spacer | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*T)-3'), DNA (5'-D(P*CP*GP*TP*GP*TP*GP*AP*GP*TP*AP*AP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2018-06-23 | Release date: | 2019-02-20 | Last modified: | 2019-02-27 | Method: | X-RAY DIFFRACTION (3.812 Å) | Cite: | Structural basis of ECF-sigma-factor-dependent transcription initiation. Nat Commun, 10, 2019
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7LQU
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![BU of 7lqu by Molmil](/molmil-images/mine/7lqu) | Crystal Structure of HIV-1 RT in Complex with NBD-14075 | Descriptor: | Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... | Authors: | Losada, N, Ruiz, F.X, Gruber, K, Das, K, Arnold, E. | Deposit date: | 2021-02-15 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites. J.Med.Chem., 64, 2021
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6DVD
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![BU of 6dvd by Molmil](/molmil-images/mine/6dvd) | Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF sigma factor L) with 6 nt spacer and bromine labelled in position "-11 | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*A)-3'), DNA (5'-D(P*CP*GP*TP*GP*TP*CP*AP*GP*TP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2018-06-23 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.899 Å) | Cite: | Structural basis of ECF-sigma-factor-dependent transcription initiation. Nat Commun, 10, 2019
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6DVC
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![BU of 6dvc by Molmil](/molmil-images/mine/6dvc) | Crystal structure of Mycobacterium tuberculosis transcription initiation complex(ECF sigma factor L) containing 5nt RNA with 6nt spacer | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*GP*G)-3'), DNA (5'-D(P*CP*GP*TP*GP*TP*CP*AP*GP*TP*AP*GP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ... | Authors: | Lin, W, Das, K, Feng, Y, Ebright, R.H. | Deposit date: | 2018-06-23 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural basis of ECF-sigma-factor-dependent transcription initiation. Nat Commun, 10, 2019
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7KSE
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![BU of 7kse by Molmil](/molmil-images/mine/7kse) | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase CSH mutant (selenomethionine-labeled) | Descriptor: | CALCIUM ION, Peptidase A9/Reverse transcriptase/RNase H | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | Deposit date: | 2020-11-21 | Release date: | 2021-08-11 | Last modified: | 2021-09-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT). Viruses, 13, 2021
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7KSF
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![BU of 7ksf by Molmil](/molmil-images/mine/7ksf) | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase (native) | Descriptor: | CALCIUM ION, Protease/Reverse transcriptase/ribonuclease H | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | Deposit date: | 2020-11-21 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT). Viruses, 13, 2021
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4KIL
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![BU of 4kil by Molmil](/molmil-images/mine/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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4LN7
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![BU of 4ln7 by Molmil](/molmil-images/mine/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
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![BU of 4m4q by Molmil](/molmil-images/mine/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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4M5Q
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![BU of 4m5q by Molmil](/molmil-images/mine/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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4M5U
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![BU of 4m5u by Molmil](/molmil-images/mine/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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4M5R
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![BU of 4m5r by Molmil](/molmil-images/mine/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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4M5O
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![BU of 4m5o by Molmil](/molmil-images/mine/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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4M5V
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![BU of 4m5v by Molmil](/molmil-images/mine/4m5v) | 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
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7Z2H
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![BU of 7z2h by Molmil](/molmil-images/mine/7z2h) | Cryo-EM structure of NNRTI resistant M184I/E138K mutant HIV-1 reverse transcriptase with a DNA aptamer in complex with doravirine | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, DNA (38-MER), Reverse transcriptase/ribonuclease H, ... | Authors: | Singh, A.K, Das, K. | Deposit date: | 2022-02-27 | Release date: | 2022-07-20 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.58 Å) | Cite: | Cryo-EM structures of wild-type and E138K/M184I mutant HIV-1 RT/DNA complexed with inhibitors doravirine and rilpivirine. Proc.Natl.Acad.Sci.USA, 119, 2022
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