6ELI
 
 | | Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Gag-Pol polyprotein, ... | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2017-09-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase.
J. Virol., 92, 2018
|
|
5KRS
 | | HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | | Authors: | Patel, D, Bauman, J.D, Arnold, E. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-28 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
|
|
5KRT
 | |
1S6Q
 | | 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
|
|
1S9E
 | | 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
 | | 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
|
|
1SUQ
 | | 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
 | | 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
|
|
1J5O
 | | CRYSTAL STRUCTURE OF MET184ILE MUTANT OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DOUBLE STRANDED DNA TEMPLATE-PRIMER | | Descriptor: | 5'-D(*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*C)-3', 5'-D(*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*A)-3', ANTIBODY (HEAVY CHAIN), ... | | Authors: | Sarafianos, S.G, Das, K, Arnold, E. | | Deposit date: | 2002-05-24 | | Release date: | 2002-06-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.5 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
|
|
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
|
|
3IG1
 | | HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site | | Descriptor: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, HIV-1 Reverse Transcriptase p51 subunit, HIV-1 Reverse Transcriptase p66 subunit, ... | | Authors: | Himmel, D.M, Maegley, K.A, Pauly, T.A, Arnold, E. | | Deposit date: | 2009-07-27 | | Release date: | 2010-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site.
Structure, 17, 2009
|
|
3JYT
 | | K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with DATP as the incoming nucleotide substrate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*A*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(*A*TP*GP*GP*TP*CP*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, Arnold, E. | | Deposit date: | 2009-09-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
|
|
3JSM
 | | K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate | | 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*(DDG))-3'), DNA (5'-D(*A*TP*GP*GP*TP*CP*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, Arnold, E. | | Deposit date: | 2009-09-10 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
|
|
7SEP
 | |
6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | Authors: | Ruiz, F.X, Pilch, A, Arnold, E. | | Deposit date: | 2019-10-06 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
|
|
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
|
|
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
|
|
3IS9
 | | Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate). | | Descriptor: | Reverse transcriptase, Reverse transcriptase/ribonuclease H, dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) | | Authors: | Ho, W.C, Bauman, J.D, Das, K, Arnold, E. | | Deposit date: | 2009-08-25 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystallographic study of a novel subnanomolar inhibitor provides insight on the binding interactions of alkenyldiarylmethanes with human immunodeficiency virus-1 reverse transcriptase.
J.Med.Chem., 52, 2009
|
|
3IRX
 | | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. | | Descriptor: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H | | Authors: | Ho, W.C, Arnold, E. | | Deposit date: | 2009-08-24 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the
alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.
J.Med.Chem., 52, 2009
|
|
2B6A
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50 | | Descriptor: | 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE, Reverse transcriptase p51 subunit, Reverse transcriptase p66 subunit | | Authors: | Morningstar, M.L, Roth, T, Smith, M.K, Zajac, M, Watson, K, Buckheit, R.W, Das, K, Zhang, W, Arnold, E, Michejda, C.J. | | Deposit date: | 2005-09-30 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50
TO BE PUBLISHED
|
|
7KBO
 | |
7KBM
 | |
7KBP
 | | Herceptin Diabody with R83T, E85C Mutations | | Descriptor: | GLYCEROL, Single-chain Fv | | Authors: | Chesterman, C, Arnold, E. | | Deposit date: | 2020-10-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Co-crystallization with diabodies: A case study for the introduction of synthetic symmetry.
Structure, 29, 2021
|
|
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
|
|
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
|
|
