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7A1C
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BU of 7a1c by Molmil
LdtMT2 with covalent adduct derived from N-Thio-beta-lactam 1a
Descriptor: DIMETHYL SULFOXIDE, L,D-transpeptidase 2
Authors:Schnell, R, Steiner, E.M.
Deposit date:2020-08-12
Release date:2021-04-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:N-Thio-beta-lactams targeting L,D-transpeptidase-2, with activity against drug-resistant strains of Mycobacterium tuberculosis.
Cell Chem Biol, 28, 2021
1FTT
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BU of 1ftt by Molmil
THYROID TRANSCRIPTION FACTOR 1 HOMEODOMAIN (RATTUS NORVEGICUS)
Descriptor: THYROID TRANSCRIPTION FACTOR 1 HOMEODOMAIN
Authors:Fogolari, F, Esposito, G, Damante, G, Formisano, S, Di Lauro, R, Viglino, P.
Deposit date:1995-10-03
Release date:1996-01-29
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Analysis of the solution structure of the homeodomain of rat thyroid transcription factor 1 by 1H-NMR spectroscopy and restrained molecular mechanics.
Eur.J.Biochem., 241, 1996
3I60
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BU of 3i60 by Molmil
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Descriptor: 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I5Z
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BU of 3i5z by Molmil
Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I4B
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BU of 3i4b by Molmil
Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor
Descriptor: Glycogen synthase kinase-3 beta, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
Authors:Ter Haar, E.
Deposit date:2009-07-01
Release date:2010-01-12
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
2OJG
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BU of 2ojg by Molmil
Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJJ
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BU of 2ojj by Molmil
Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJI
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BU of 2oji by Molmil
Crystal structure of ERK2 in complex with N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OK1
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BU of 2ok1 by Molmil
Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 10, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-15
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
4XWA
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BU of 4xwa by Molmil
TMK from S.aureus in complex with the Piperidinyl Thymine class inhibitor with a C5 ethyl-amine
Descriptor: 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2015-01-28
Release date:2015-02-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:A highly potent antibacterial inhibitor of Gram-positive bacterial thymidylate kinase (TMK): SAR of piperidinyl thymines at position C5 and L1
Bioorg Med Chem Lett, 2015
4YTF
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BU of 4ytf by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
Descriptor: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2
Authors:Farmer, L, Ledeboer, M.W, Zuccola, H.J.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTI
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BU of 4yti by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
Descriptor: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide, Tyrosine-protein kinase JAK2
Authors:Zuccola, H.J, Ledeboer, M.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTC
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BU of 4ytc by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
Descriptor: N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2
Authors:Zuccola, H.J, Ledeboer, M.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTH
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BU of 4yth by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
Descriptor: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide, Tyrosine-protein kinase JAK2
Authors:Ledeboer, M.W, Zuccola, H.J.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4HLC
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BU of 4hlc by Molmil
Sulfonylpiperidines as Novel, Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase (TMK): Compound 5
Descriptor: 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid, Thymidylate kinase
Authors:Boriack-Sjodin, A, Olivier, N.
Deposit date:2012-10-16
Release date:2012-10-31
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Sulfonylpiperidines as novel, antibacterial inhibitors of Gram-positive thymidylate kinase (TMK).
Bioorg.Med.Chem.Lett., 23, 2013
4HLD
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BU of 4hld by Molmil
Sulfonylpiperidines as Novel, Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase (TMK): Compound 11
Descriptor: 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, Thymidylate kinase
Authors:Olivier, N.
Deposit date:2012-10-16
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Sulfonylpiperidines as novel, antibacterial inhibitors of Gram-positive thymidylate kinase (TMK).
Bioorg.Med.Chem.Lett., 23, 2013
4HDC
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BU of 4hdc by Molmil
Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK: Compound 41)
Descriptor: 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2012-10-02
Release date:2012-10-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).
J.Med.Chem., 55, 2012
4GSY
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BU of 4gsy by Molmil
Crystal structure of thymidylate kinase from Staphylococcus aureus bound to inhibitor.
Descriptor: 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phenoxy]benzoic acid, Thymidylate kinase
Authors:Larsen, N.A, Olivier, N.B.
Deposit date:2012-08-28
Release date:2012-10-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).
J.Med.Chem., 55, 2012
7B0Z
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BU of 7b0z by Molmil
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Descriptor: (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Binda, C.
Deposit date:2020-11-23
Release date:2021-11-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B.
Acs Med.Chem.Lett., 12, 2021
7B0V
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BU of 7b0v by Molmil
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
Descriptor: (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Binda, C.
Deposit date:2020-11-23
Release date:2021-11-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B.
Acs Med.Chem.Lett., 12, 2021
4QGG
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BU of 4qgg by Molmil
TMK in complex with compound 46, 2-(3-CHLOROPHENOXY)-3-FLUORO-4-{(1R)-3-METHYL-1-[(3S)-3-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)PIPERIDIN-1-YL]BUTYL}BENZOIC ACID
Descriptor: 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2014-05-22
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region.
J.Med.Chem., 57, 2014
4PS7
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BU of 4ps7 by Molmil
Structure of PI3K gamma in complex with N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Descriptor: N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Griffith, J.P.
Deposit date:2014-03-06
Release date:2014-05-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma.
J.Med.Chem., 58, 2015
4QG7
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BU of 4qg7 by Molmil
S.aureus TMK in complex with a potent inhibitor compound 18, 2-(3-CHLOROPHENOXY)-3-METHOXY-4-{[(3S)-3-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)PIPERIDIN-1-YL]METHYL}BENZOIC ACID
Descriptor: 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2014-05-22
Release date:2014-06-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region.
J.Med.Chem., 57, 2014
4QGA
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BU of 4qga by Molmil
S.aureus TMK in complex with potent inhibitor compound 19, 2-(3-CHLOROPHENOXY)-3-FLUORO-4-{[(3S)-3-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)PIPERIDIN-1-YL]METHYL}BENZOIC ACID
Descriptor: 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2014-05-22
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region.
J.Med.Chem., 57, 2014
4QGH
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BU of 4qgh by Molmil
S.aureus TMK in complex with potent inhibitor compound 47
Descriptor: 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid, Thymidylate kinase
Authors:Olivier, N.B.
Deposit date:2014-05-22
Release date:2014-06-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region.
J.Med.Chem., 57, 2014

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