8DXJ
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXK
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXM
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8FCC
 | | HIV-1 Reverse Transcriptase in complex with 5-membered bicyclic core NNRTI | | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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8FCD
 | | HIV-1 Reverse Transcriptase in complex with 6-membered bicyclic core NNRTI | | Descriptor: | 4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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8FCE
 | | HIV-1 Reverse Transcriptase in complex with 7-membered bicyclic core NNRTI | | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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8FE8
 | | Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile, Reverse transcriptase p51, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors.
Commun Chem, 6, 2023
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8FFX
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase/ribonuclease H, ... | | Authors: | Rumrill, S.R, Ruiz, F.X, Arnold, E. | | Deposit date: | 2022-12-10 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Targeting HIV-1 Reverse Transcriptase Using a Fragment-Based Approach.
Molecules, 28, 2023
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8JYH
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid C | | Descriptor: | 7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,HIV-1 Reverse Transcriptase RNase H active domain, ... | | Authors: | Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
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8JYI
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid E | | Descriptor: | 7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,Ribonuclease H, ... | | Authors: | Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
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8JYJ
 | | Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid A | | Descriptor: | 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,HIV-1 Reverse Transcriptase RNase H active domain, ... | | Authors: | Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. | | Deposit date: | 2023-07-03 | | Release date: | 2023-08-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase.
J.Nat.Prod., 86, 2023
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8STP
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.955 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STR
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STT
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8SWB
 | | RNase H complex with streopure ASO and RNA | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA (5'-R(*(OMC)P*(N7X)P*(T39)P*(C5L)P*(A2M))-D(P*(SC)P*(PST)P*(SC)P*AP*(SC)P*(SC)P*(RC)P*(AS)P*(SC)P*(PST))-R(P*(6OO)P*(RFJ)P*(6OO)P*(6OO)P*(6NW))-3'), GLYCEROL, ... | | Authors: | Cho, Y.-J, Iwamoto, N. | | Deposit date: | 2023-05-18 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of RNase H/RNA/PS-ASO complex at an atomic level
To Be Published
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8SWC
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8U69
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-chloro-5-(4-chloro-2-(2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)benzonitrile (JLJ334), a non-nucleoside inhibitor | | Descriptor: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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8U6A
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (JLJ729), a non-nucleoside inhibitor | | Descriptor: | N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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8U6B
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acrylamide (JLJ731), a non-nucleoside inhibitor | | Descriptor: | N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}prop-2-enamide, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Henry, S, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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8U6C
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 2-chloro-N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)acetamide (JLJ732), a non-nucleoside inhibitor | | Descriptor: | 2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Henry, S, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-09-13 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
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