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4E92
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Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BM4
Descriptor: 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein
Authors:Lemke, C.T.
Deposit date:2012-03-20
Release date:2012-04-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein.
J.Virol., 86, 2012
4E91
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Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3
Descriptor: (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein, ...
Authors:Lemke, C.T.
Deposit date:2012-03-20
Release date:2012-04-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein.
J.Virol., 86, 2012
3P8O
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BU of 3p8o by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335
Descriptor: HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide, ...
Authors:Lemke, C.T.
Deposit date:2010-10-14
Release date:2011-01-26
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
3P8N
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BU of 3p8n by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with BI 201335
Descriptor: HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide, ...
Authors:Lemke, C.T.
Deposit date:2010-10-14
Release date:2011-01-26
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
1KP3
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BU of 1kp3 by Molmil
Crystal Structure of E. coli Argininosuccinate Synthetase in Complex with ATP and Citrulline
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CITRULLINE, GUANIDINE, ...
Authors:Lemke, C.T, Howell, P.L.
Deposit date:2001-12-27
Release date:2002-04-17
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Substrate Induced Conformational Changes in Argininosuccinate Synthetase
J.Biol.Chem., 277, 2002
1KP2
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BU of 1kp2 by Molmil
Crystal Structure of E. coli Argininosuccinate Synthetase in Complex with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, GUANIDINE, PHOSPHATE ION, ...
Authors:Lemke, C.T, Howell, P.L.
Deposit date:2001-12-27
Release date:2002-04-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Substrate Induced Conformational Changes in Argininosuccinate Synthetase
J.Biol.Chem., 277, 2002
1K92
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BU of 1k92 by Molmil
Crystal Structure of Uncomplexed E. coli Argininosuccinate Synthetase
Descriptor: ARGININOSUCCINATE SYNTHASE, GLYCEROL, SULFATE ION
Authors:Lemke, C.T, Howell, P.L.
Deposit date:2001-10-26
Release date:2001-12-07
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The 1.6 A crystal structure of E. coli argininosuccinate synthetase suggests a conformational change during catalysis.
Structure, 9, 2001
1K97
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BU of 1k97 by Molmil
Crystal Structure of E. coli Argininosuccinate Synthetase in complex with Aspartate and Citrulline
Descriptor: ARGININOSUCCINATE SYNTHASE, ASPARTIC ACID, CITRULLINE
Authors:Lemke, C.T, Howell, P.L.
Deposit date:2001-10-26
Release date:2001-12-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:The 1.6 A crystal structure of E. coli argininosuccinate synthetase suggests a conformational change during catalysis.
Structure, 9, 2001
4I32
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BU of 4i32 by Molmil
Crystal structure of HCV NS3/4A D168V protease complexed with compound 4
Descriptor: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ...
Authors:Lemke, C.T.
Deposit date:2012-11-23
Release date:2013-01-02
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (2.3001 Å)
Cite:Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
4I33
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Crystal structure of HCV NS3/4A R155K protease complexed with compound 4
Descriptor: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ...
Authors:Lemke, C.T.
Deposit date:2012-11-23
Release date:2013-01-02
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (1.9001 Å)
Cite:Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
4I31
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BU of 4i31 by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with compound 4
Descriptor: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ...
Authors:Lemke, C.T.
Deposit date:2012-11-23
Release date:2013-01-02
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (1.9301 Å)
Cite:Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
4JMY
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BU of 4jmy by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with DDIVPC peptide
Descriptor: HCV non-structural protein 4A, Polyprotein, SODIUM ION, ...
Authors:Lemke, C.T.
Deposit date:2013-03-14
Release date:2013-10-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Importance of the peptide scaffold of drugs that target the hepatitis C virus NS3 protease and its crucial bioactive conformation and dynamic factors.
To be Published
4J93
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Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BI-1
Descriptor: (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein
Authors:Lemke, C.T.
Deposit date:2013-02-15
Release date:2013-07-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Novel Small-Molecule HIV-1 Replication Inhibitors That Stabilize Capsid Complexes.
Antimicrob.Agents Chemother., 57, 2013
8TXY
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BU of 8txy by Molmil
X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera
Descriptor: DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ...
Authors:Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M.
Deposit date:2023-08-24
Release date:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
3I0O
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BU of 3i0o by Molmil
Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, in complex with ADP and Spectinomcyin
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NICKEL (II) ION, ...
Authors:Fong, D.H, Lemke, C.T, Hwang, J, Xiong, B, Berghuis, A.M.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I1A
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BU of 3i1a by Molmil
Crystal Structure of apo Spectinomycin Phosphotransferase, APH(9)-Ia
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Spectinomycin phosphotransferase, ...
Authors:Berghuis, A.M, Fong, D.H, Lemke, C.T, Hwang, J, Xiong, B.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
3I0Q
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BU of 3i0q by Molmil
Crystal Structure of the AMP-bound complex of Spectinomycin Phosphotransferase, APH(9)-Ia
Descriptor: ADENOSINE MONOPHOSPHATE, NICKEL (II) ION, Spectinomycin phosphotransferase
Authors:Berghuis, A.M, Fong, D.H, Lemke, C.T, Hwang, J.-Y, Xiong, B.
Deposit date:2009-06-25
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
J.Biol.Chem., 285, 2010
8AQM
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BU of 8aqm by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a)
Descriptor: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8AQN
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Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c)
Descriptor: 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8B8X
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BU of 8b8x by Molmil
Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist
Descriptor: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B90
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Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d)
Descriptor: 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B91
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Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1)
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B93
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BU of 8b93 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b)
Descriptor: 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B94
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BU of 8b94 by Molmil
Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B95
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Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022

 

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