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8STP
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BU of 8stp by Molmil
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
8STQ
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BU of 8stq by Molmil
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
8STS
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BU of 8sts by Molmil
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
8STU
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BU of 8stu by Molmil
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
8STV
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BU of 8stv by Molmil
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
2XEI
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BU of 2xei by Molmil
Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A.
Deposit date:2010-05-14
Release date:2010-09-08
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
7KRD
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BU of 7krd by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702)
Descriptor: 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-11-19
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRE
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BU of 7kre by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704)
Descriptor: 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-11-19
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.728 Å)
Cite:Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRC
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BU of 7krc by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709)
Descriptor: 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-11-19
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRF
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BU of 7krf by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710)
Descriptor: 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-11-19
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7L12
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BU of 7l12 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14
Descriptor: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L14
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BU of 7l14 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26
Descriptor: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L13
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BU of 7l13 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21
Descriptor: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L10
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BU of 7l10 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4
Descriptor: 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-13
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L11
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BU of 7l11 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5
Descriptor: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7JYO
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BU of 7jyo by Molmil
JAK2 JH2 in complex with JAK064
Descriptor: 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2
Authors:Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
Deposit date:2020-08-31
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.16127229 Å)
Cite:Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Tetrahedron Lett., 77, 2021
7JYQ
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BU of 7jyq by Molmil
JAK2 JH2 in complex with JAK020
Descriptor: GLYCEROL, N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine, Tyrosine-protein kinase JAK2
Authors:Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
Deposit date:2020-08-31
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85941613 Å)
Cite:Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Tetrahedron Lett., 77, 2021
7SO6
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BU of 7so6 by Molmil
Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ...
Authors:Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H.
Deposit date:2021-10-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
7SO4
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BU of 7so4 by Molmil
Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
Authors:Bertoletti, N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Frey, K.M, Chan, A.H.
Deposit date:2021-10-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
6OJV
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BU of 6ojv by Molmil
Crystal structure of human thymidylate synthase delta(7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid, Thymidylate synthase,Thymidylate synthase
Authors:Czyzyk, D.J, Anderson, K.S, Valhondo, M, Jorgensen, W.L.
Deposit date:2019-04-12
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.593 Å)
Cite:Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
Febs Lett., 593, 2019
6OJU
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BU of 6oju by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid
Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid, Thymidylate synthase,Thymidylate synthase
Authors:Czyzyk, D.J, Anderson, K.S, Valhondo, M, Jorgensen, W.L.
Deposit date:2019-04-12
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.884 Å)
Cite:Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
Febs Lett., 593, 2019
6OAV
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BU of 6oav by Molmil
JAK2 JH2 in complex with JAK146
Descriptor: 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2
Authors:Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L.
Deposit date:2019-03-18
Release date:2020-03-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.939 Å)
Cite:Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
6OBB
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BU of 6obb by Molmil
JAK2 JH2 in complex with JAK170
Descriptor: 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2
Authors:Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L.
Deposit date:2019-03-20
Release date:2020-03-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
6OE3
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BU of 6oe3 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)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor
Descriptor: 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
Authors:Bertoletti, N, Kudalkar, S.N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L.
Deposit date:2019-03-27
Release date:2019-05-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV.
Antiviral Res., 167, 2019
6OBF
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BU of 6obf by Molmil
JAK2 JH2 in complex with JAK179
Descriptor: GLYCEROL, Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
Authors:Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L.
Deposit date:2019-03-20
Release date:2020-03-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020

226707

數據於2024-10-30公開中

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