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1AWU
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BU of 1awu by Molmil
CYPA COMPLEXED WITH HVGPIA (PSEUDO-SYMMETRIC MONOMER)
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-05
Release date:1998-03-18
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
1AWV
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BU of 1awv by Molmil
CYPA COMPLEXED WITH HVGPIA
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-05
Release date:1998-03-18
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
2OUZ
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BU of 2ouz by Molmil
Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex
Descriptor: (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL, Estrogen receptor
Authors:Vajdos, F.F, Pandit, J.
Deposit date:2007-02-12
Release date:2007-05-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:The 2.0 A crystal structure of the ER{alpha} ligand-binding domain complexed with lasofoxifene
Protein Sci., 16, 2007
1AWT
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BU of 1awt by Molmil
SECYPA COMPLEXED WITH HAGPIA
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-05
Release date:1998-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
1AWR
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BU of 1awr by Molmil
CYPA COMPLEXED WITH HAGPIA
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-04
Release date:1998-03-18
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
1AWS
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BU of 1aws by Molmil
SECYPA COMPLEXED WITH HAGPIA (PSEUDO-SYMMETRIC MONOMER)
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-04
Release date:1998-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
1AWQ
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BU of 1awq by Molmil
CYPA COMPLEXED WITH HAGPIA (PSEUDO-SYMMETRIC MONOMER)
Descriptor: CYCLOPHILIN A, PEPTIDE FROM THE HIV-1 CAPSID PROTEIN
Authors:Vajdos, F.F.
Deposit date:1997-10-04
Release date:1998-03-18
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structure of cyclophilin A complexed with a binding site peptide from the HIV-1 capsid protein.
Protein Sci., 6, 1997
1IMX
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BU of 1imx by Molmil
1.8 Angstrom crystal structure of IGF-1
Descriptor: BROMIDE ION, Insulin-like Growth Factor 1A, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE
Authors:Vajdos, F.F, Ultsch, M, Schaffer, M.L, Deshayes, K.D, Liu, J, Skelton, N.J, de Vos, A.M.
Deposit date:2001-05-11
Release date:2001-09-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Crystal structure of human insulin-like growth factor-1: detergent binding inhibits binding protein interactions.
Biochemistry, 40, 2001
1L7I
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BU of 1l7i by Molmil
Crystal Structure of the anti-ErbB2 Fab2C4
Descriptor: SULFATE ION, chimera of Fab2C4: "humanized" murine monoclonal antibody
Authors:Vajdos, F.F, Adams, C.W, Breece, T.N, Presta, L.G, de Vos, A.M, Sidhu, S.S.
Deposit date:2002-03-15
Release date:2002-07-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Comprehensive functional maps of the antigen-binding site of an anti-ErbB2 antibody obtained with shotgun scanning mutagenesis.
J.Mol.Biol., 320, 2002
8FB1
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BU of 8fb1 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide, Nuclear receptor ROR-gamma
Authors:Vajdos, F.F.
Deposit date:2022-11-29
Release date:2023-03-01
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
8FAV
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BU of 8fav by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, Nuclear receptor ROR-gamma, ...
Authors:Vajdos, F.F.
Deposit date:2022-11-28
Release date:2023-03-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
8FB2
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BU of 8fb2 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione, 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma
Authors:Vajdos, F.F.
Deposit date:2022-11-29
Release date:2023-03-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
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
5CTB
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BU of 5ctb by Molmil
Humanized yeast ACC carboxyltransferase domain bound to 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
Descriptor: 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one, Acetyl-CoA carboxylase, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2015-07-23
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg.Med.Chem.Lett., 25, 2015
5CTE
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BU of 5cte by Molmil
Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
Descriptor: 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate, Acetyl-CoA carboxylase, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2015-07-23
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg.Med.Chem.Lett., 25, 2015
5CTC
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BU of 5ctc by Molmil
Humanized yeast ACC carboxyltransferase domain bound to tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
Descriptor: Acetyl-CoA carboxylase, SULFATE ION, tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
Authors:Vajdos, F.F.
Deposit date:2015-07-23
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Bioorg.Med.Chem.Lett., 25, 2015
6VNV
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BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
Descriptor: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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
6VNS
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BU of 6vns by Molmil
Crystal structure of TYK2 kinase with compound 13
Descriptor: (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNY
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BU of 6vny by Molmil
Crystal structure of TYK2 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNX
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BU of 6vnx by Molmil
Crystal structure of TYK2 kinase with compound 19
Descriptor: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020

 

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