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2VES
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BU of 2ves by Molmil
Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor
Descriptor: (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide, SULFATE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Mochalkin, I, Knafels, J.D.
Deposit date:2007-10-26
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor.
Protein Sci., 17, 2008
1FX3
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BU of 1fx3 by Molmil
CRYSTAL STRUCTURE OF H. INFLUENZAE SECB
Descriptor: PROTEIN-EXPORT PROTEIN SECB
Authors:Xu, Z, Knafels, J.D, Yoshino, K.
Deposit date:2000-09-25
Release date:2000-12-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the bacterial protein export chaperone secB.
Nat.Struct.Biol., 7, 2000
6X8E
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BU of 6x8e by Molmil
Crystal structure of JAK2 with Compound 11
Descriptor: Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8G
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BU of 6x8g by Molmil
Crystal structure of TYK2 with Compound 22
Descriptor: Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8F
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BU of 6x8f by Molmil
Crystal structure of TYK2 with Compound 11
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
4OON
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BU of 4oon by Molmil
Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid)
Descriptor: (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A
Authors:Han, S, Caspers, N, Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
4OOL
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BU of 4ool by Molmil
Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid)
Descriptor: (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase]
Authors:Han, S, Caspers, N, Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
4OOM
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BU of 4oom by Molmil
Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide)
Descriptor: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide, Cell division protein FtsI [Peptidoglycan synthetase]
Authors:Han, S, Caspers, N, Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2014-05-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
2GV9
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BU of 2gv9 by Molmil
Crystal structure of the Herpes Simplex virus type 1 DNA polymerase
Descriptor: DNA polymerase, GUANIDINE, MERCURY (II) ION, ...
Authors:Liu, S.
Deposit date:2006-05-02
Release date:2006-05-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Crystal structure of the herpes simplex virus 1 DNA polymerase.
J.Biol.Chem., 281, 2006
4DHY
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BU of 4dhy by Molmil
Crystal structure of human glucokinase in complex with glucose and activator
Descriptor: Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ...
Authors:Liu, S.
Deposit date:2012-01-30
Release date:2012-02-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
4DCH
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BU of 4dch by Molmil
Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations
Descriptor: (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ...
Authors:Greasley, S.E, Hickey, M, Feng, J, Garcia, E.
Deposit date:2012-01-17
Release date:2012-02-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
5WBP
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BU of 5wbp by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: 3-(trifluoromethyl)quinoxalin-2(1H)-one, GLYCEROL, Ketohexokinase, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBM
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BU of 5wbm by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: Ketohexokinase, SULFATE ION, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBR
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BU of 5wbr by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBQ
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BU of 5wbq by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBO
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BU of 5wbo by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBZ
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BU of 5wbz by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
Descriptor: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ...
Authors:Pandit, J.
Deposit date:2017-06-29
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
6DBK
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BU of 6dbk by Molmil
Tyk2 with compound 8
Descriptor: 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
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BU of 6dbm by Molmil
Tyk2 with compound 23
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
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BU of 6dbn by Molmil
Jak1 with compound 23
Descriptor: Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6W0Z
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BU of 6w0z by Molmil
Structure of KHK in complex with compound 8 (2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid)
Descriptor: 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid, Ketohexokinase, SULFATE ION
Authors:Jasti, J.
Deposit date:2020-03-03
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose.
J.Med.Chem., 63, 2020
6W0X
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BU of 6w0x by Molmil
Structure of KHK in complex with compound 4 (6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile)
Descriptor: 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION
Authors:Jasti, J.
Deposit date:2020-03-03
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose.
J.Med.Chem., 63, 2020
7SLY
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BU of 7sly by Molmil
Vanin-1 complexed with Compound 27
Descriptor: (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ...
Authors:Vajdos, F.F.
Deposit date:2021-10-25
Release date:2022-01-12
Last modified:2022-01-26
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
7SLX
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BU of 7slx by Molmil
Vanin-1 complexed with Compound 11
Descriptor: (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ...
Authors:Vajdos, F.F.
Deposit date:2021-10-25
Release date:2022-01-12
Last modified:2022-01-26
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
7SLV
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BU of 7slv by Molmil
Vanin-1 complexed with Compound 3
Descriptor: (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ...
Authors:Vajdos, F.F.
Deposit date:2021-10-25
Release date:2022-01-12
Last modified:2022-01-26
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022

 

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