3BZ3
 
 | |
2OUZ
 | | 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
|
|
8FAV
 | |
8FB2
 | | 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 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
|
|
8FB1
 | |
7SLV
 | | 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: | 2024-10-30 | | 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
|
|
7SLY
 | | 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: | 2024-10-23 | | 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
 | | 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: | 2024-10-30 | | 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
|
|
4FM7
 | | Crystal Structure of BACE with Compound 14g | | Descriptor: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
|
|
4FM8
 | | Crystal Structure of BACE with Compound 12a | | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Vajdos, F.F, Varghese, A.H. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-03 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
|
|
3H0S
 | |
6X8E
 | | 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: | 2024-10-16 | | 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
 | | 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: | 2024-10-30 | | 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
|
|
4X2L
 | | Crystal structure of human BACE-1 bound to Compound 6 | | Descriptor: | (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-26 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
|
|
4WY6
 | | Crystal structure of human BACE-1 bound to Compound 36 | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2014-11-15 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
|
|
4WY1
 | | Crystal structure of human BACE-1 bound to Compound 24B | | Descriptor: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-14 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
|
|
6X8F
 | | 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: | 2024-10-23 | | 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
|
|
4DL1
 | | Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one, CALCIUM ION, ... | | Authors: | Vajdos, F, Varghese, A. | | Deposit date: | 2012-02-05 | | Release date: | 2012-03-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4)).
Biochemistry, 51, 2012
|
|
5CTC
 | |
5CTB
 | |
5CTE
 | |
1IMX
 | | 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
|
|
4WZ8
 | |
4WYO
 | |
1L7I
 | | 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
|
|
