8VB1
| Crystal structure of HIV-1 protease with GS-9770 | Descriptor: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | Authors: | Lansdon, E.B. | Deposit date: | 2023-12-11 | Release date: | 2024-03-06 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability. Antimicrob.Agents Chemother., 68, 2024
|
|
5K14
| HIV-1 Reverse Transcriptase in complex with a 2,6-difluorophenyl DAPY analog | Descriptor: | 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile, HIV-1 reverse transcriptase (isolate LW123), HIV-1 reverse transcriptase(isolate HXB2) | Authors: | Lansdon, E.B. | Deposit date: | 2016-05-17 | Release date: | 2016-06-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Novel (2,6-difluorophenyl)(2-(phenylamino)pyrimidin-4-yl)methanones with restricted conformation as potent non-nucleoside reverse transcriptase inhibitors against HIV-1. Eur.J.Med.Chem., 122, 2016
|
|
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: | 2023-02-22 | 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
|
|
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: | 2023-02-22 | 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
|
|
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: | 2023-02-22 | 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
|
|
6E2M
| ASK1 kinase domain complex with inhibitor | Descriptor: | Mitogen-activated protein kinase kinase kinase 5, N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.253 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
|
|
6E2N
| ASK1 kinase domain complex with inhibitor | Descriptor: | Mitogen-activated protein kinase kinase kinase 5, N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
|
|
6E2O
| ASK1 kinase domain complex with inhibitor | Descriptor: | 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 5 | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.389 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
|
|
4I7F
| |
4E1N
| |
4E1M
| |
2RKI
| Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with a triazole derived NNRTI | Descriptor: | 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole, CHLORIDE ION, GLYCEROL, ... | Authors: | Lansdon, E.B, Kirschberg, T.A. | Deposit date: | 2007-10-16 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase-structure-activity relationships and crystallographic analysis. Bioorg.Med.Chem.Lett., 18, 2008
|
|
4PUZ
| |
4PV0
| Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor | Descriptor: | 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid, CHLORIDE ION, Tyrosine-protein kinase SYK | Authors: | Lansdon, E.B, Mitchell, S.A. | Deposit date: | 2014-03-14 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase. J.Med.Chem., 57, 2014
|
|
1M7G
| Crystal structure of APS kinase from Penicillium Chrysogenum: Ternary structure with ADP and APS | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE, ADENOSINE-5'-PHOSPHOSULFATE, ... | Authors: | Lansdon, E.B, Segel, I.H, Fisher, A.J. | Deposit date: | 2002-07-19 | Release date: | 2002-11-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Ligand-Induced Structural Changes in Adenosine 5'-Phosphosulfate
Kinase from Penicillium chrysogenum. Biochemistry, 41, 2002
|
|
1M7H
| Crystal Structure of APS kinase from Penicillium Chrysogenum: Structure with APS soaked out of one dimer | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-PHOSPHOSULFATE, Adenylylsulfate kinase, ... | Authors: | Lansdon, E.B, Sege, I.H, Fisher, A.J. | Deposit date: | 2002-07-19 | Release date: | 2002-11-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand-Induced Structural Changes in Adenosine 5'-Phosphosulfate
Kinase from Penicillium chrysogenum. Biochemistry, 41, 2002
|
|
3HYF
| Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor | Descriptor: | 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid, ACETATE ION, GLYCEROL, ... | Authors: | Lansdon, E.B, Kirschberg, T.A. | Deposit date: | 2009-06-22 | Release date: | 2009-10-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information. J.Med.Chem., 52, 2009
|
|
3KK1
| |
3KK3
| HIV-1 reverse transcriptase-DNA complex with GS-9148 terminated primer | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*C*(URT))-3', 5'-D(*AP*TP*GP*GP*TP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2009-11-04 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex. J.Mol.Biol., 397, 2010
|
|
3KJV
| HIV-1 reverse transcriptase in complex with DNA | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', 5'-D(*AP*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | Authors: | Lansdon, E.B. | Deposit date: | 2009-11-03 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex. J.Mol.Biol., 397, 2010
|
|
3KK2
| HIV-1 reverse transcriptase-DNA complex with dATP bound in the nucleotide binding site | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*A*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', 5'-D(*AP*CP*A*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', ... | Authors: | Lansdon, E.B. | Deposit date: | 2009-11-04 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex. J.Mol.Biol., 397, 2010
|
|
3LAL
| Crystal structure of HIV-1 reverse transcriptase in complex with N1-ethyl pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LAK
| Crystal structure of HIV-1 reverse transcriptase in complex with N1-heterocycle pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile, CHLORIDE ION, HIV Reverse transcriptase, ... | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | N1-Heterocyclic pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LAM
| Crystal structure of HIV-1 reverse transcriptase in complex with N1-propyl pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile, HIV Reverse transcriptase, SULFATE ION | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LAN
| Crystal structure of HIV-1 reverse transcriptase in complex with N1-butyl pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
|
|