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3HJ3
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BU of 3hj3 by Molmil
Crystal Structure of the ChTS-DHFR F207A Non-Active Site Mutant
Descriptor: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Chain A, ...
Authors:Anderson, K.S, Martucci, W.E.
Deposit date:2009-05-20
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Exploring novel strategies for AIDS protozoal pathogens: alpha-helix mimetics targeting a key allosteric protein-protein interaction in C. hominis TS-DHFR.
Medchemcomm, 4, 2013
7U4O
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BU of 7u4o by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-02-28
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7U4R
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BU of 7u4r by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Gentzel, E, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-02-28
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7U5Z
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BU of 7u5z by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353
Descriptor: 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S.
Deposit date:2022-03-03
Release date:2023-03-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
7UMV
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BU of 7umv by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-07
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN4
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BU of 7un4 by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-08
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UN0
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BU of 7un0 by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-08
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
7UMU
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BU of 7umu by Molmil
Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
Descriptor: 1-[(benzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Dual specificity protein phosphatase 10
Authors:Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M.
Deposit date:2022-04-07
Release date:2022-10-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Eur.J.Med.Chem., 243, 2022
4WE1
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BU of 4we1 by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600)
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, Gag-Pol polyprotein, MAGNESIUM ION, ...
Authors:Frey, K.M, Anderson, K.S.
Deposit date:2014-09-09
Release date:2014-12-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.491 Å)
Cite:Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers.
Acs Med.Chem.Lett., 5, 2014
1C29
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BU of 1c29 by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
Descriptor: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
Authors:Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
Deposit date:1999-07-23
Release date:2000-01-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1C8V
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BU of 1c8v by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID
Descriptor: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
Authors:Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
Deposit date:1999-07-30
Release date:2000-01-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1A5S
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BU of 1a5s by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE AND L-SER BOUND AS AMINO ACRYLATE TO THE BETA SITE
Descriptor: 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SERINE, ...
Authors:Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
Deposit date:1998-02-17
Release date:1999-03-30
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
1A50
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BU of 1a50 by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE
Descriptor: 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
Authors:Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
Deposit date:1998-02-18
Release date:1999-03-30
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
8U6K
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BU of 8u6k by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ747), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, PHOSPHATE ION, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6N
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BU of 8u6n by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), a non-nucleoside inhibitor
Descriptor: 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide, Gag-Pol polyprotein, p51 RT
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6C
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BU of 8u6c by Molmil
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
8U6J
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BU of 8u6j by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ746), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide, Reverse transcriptase/ribonuclease H, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6S
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BU of 8u6s by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-morpholino-3-oxopropoxy)phenoxy)indolizine-2-carbonitrile (JLJ757), a non-nucleoside inhibitor
Descriptor: (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6M
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BU of 8u6m by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((6-chloro-2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ751), a non-nucleoside inhibitor
Descriptor: N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6I
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BU of 8u6i by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ745), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide, Reverse transcriptase/ribonuclease H, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6L
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BU of 8u6l by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ748), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.486 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6D
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BU of 8u6d by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy)ethyl)-N-methylacrylamide (JLJ736), a non-nucleoside inhibitor
Descriptor: N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-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 (2.33 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6E
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BU of 8u6e by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(4-chloro-3-(3-chloro-5-cyanophenoxy)phenethyl)-N-methylacrylamide (JLJ738), a non-nucleoside inhibitor
Descriptor: MAGNESIUM ION, N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide, Reverse transcriptase/ribonuclease H, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6T
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BU of 8u6t by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(3-acryloyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ758), a non-nucleoside inhibitor
Descriptor: 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023
8U6Q
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BU of 8u6q by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(3-oxo-3-(pyrrolidin-1-yl)propoxy)phenoxy)indolizine-2-carbonitrile (JLJ755), a non-nucleoside inhibitor
Descriptor: (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT
Authors:Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S.
Deposit date:2023-09-13
Release date:2023-11-08
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Eur.J.Med.Chem., 262, 2023

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