6FV1
 
 | | Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl) | | Descriptor: | (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2018-02-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
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6FV2
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9F41
 | | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHOLESTEROL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
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9F40
 | | Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with ergosterol bound | | Descriptor: | ACETONITRILE, DI(HYDROXYETHYL)ETHER, ERGOSTEROL, ... | | Authors: | Nel, L, Olesen, E, Frain, K.M, Pedersen, B.P. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural and biochemical analysis of ligand binding in yeast Niemann-Pick type C 1-related protein
To Be Published
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5VB7
 | | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide | | Descriptor: | N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ... | | Authors: | Li, X. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.335 Å) | | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
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5VB6
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5VB5
 | | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide | | Descriptor: | N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide, Nuclear receptor ROR-gamma, SRC2 chimera, ... | | Authors: | Li, X. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
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5VB3
 | | X-ray structure of nuclear receptor ROR-gammat Ligand Binding Domain + SRC2 peptide | | Descriptor: | Nuclear receptor ROR-gamma, SRC2 chimera, SODIUM ION | | Authors: | Li, X. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
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3D5R
 | | Crystal Structure of Efb-C (N138A) / C3d Complex | | Descriptor: | Complement C3, Fibrinogen-binding protein | | Authors: | Geisbrecht, B.V. | | Deposit date: | 2008-05-16 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Electrostatic contributions drive the interaction between Staphylococcus aureus protein Efb-C and its complement target C3d.
Protein Sci., 17, 2008
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3D5S
 | | Crystal Structure of Efb-C (R131A) / C3d Complex | | Descriptor: | Complement C3, Fibrinogen-binding protein | | Authors: | Geisbrecht, B.V. | | Deposit date: | 2008-05-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Electrostatic contributions drive the interaction between Staphylococcus aureus protein Efb-C and its complement target C3d.
Protein Sci., 17, 2008
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1RYQ
 | | Putative DNA-directed RNA polymerase, subunit e'' from Pyrococcus Furiosus Pfu-263306-001 | | Descriptor: | DNA-directed RNA polymerase, subunit e'', ZINC ION | | Authors: | Liu, Z.-J, Chen, L, Tempel, W, Shah, A, Arendall III, W.B, Rose, J.P, Brereton, P.S, Izumi, M, Jenney Jr, F.E, Lee, H.S, Poole II, F.L, Shah, C, Sugar, F.J, Adams, M.W.W, Richardson, D.C, Richardson, J.S, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2003-12-22 | | Release date: | 2004-08-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Parameter-space screening: a powerful tool for high-throughput crystal structure determination.
Acta Crystallogr.,Sect.D, 61, 2005
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6DBK
 | | 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
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6DBM
 | | 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
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6DBN
 | | 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
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2GOM
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2GOX
 | | Crystal structure of Efb-C / C3d Complex | | Descriptor: | Complement C3, Fibrinogen-binding protein | | Authors: | Hammel, M, Geisbrecht, B.V. | | Deposit date: | 2006-04-14 | | Release date: | 2007-03-20 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A structural basis for complement inhibition by Staphylococcus aureus.
Nat.Immunol., 8, 2007
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5FO8
 | | Crystal Structure of Human Complement C3b in Complex with MCP (CCP1-4) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FO7
 | | Crystal Structure of Human Complement C3b at 2.8 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FO9
 | | Crystal Structure of Human Complement C3b in Complex with CR1 (CCP15- 17) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA' CHAIN, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FOA
 | | Crystal Structure of Human Complement C3b in complex with DAF (CCP2-4) | | Descriptor: | COMPLEMENT C3 BETA CHAIN, COMPLEMENT C3B ALPHA CHAIN, DECAY ACCELERATING FACTOR, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (4.188 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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5FOB
 | | Crystal Structure of Human Complement C3b in complex with Smallpox Inhibitor of Complement (SPICE) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COMPLEMENT C3 BETA CHAIN, ... | | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | | Deposit date: | 2015-11-18 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode.
Embo J., 35, 2016
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4PV0
 | | Crystal structure of spleen tyrosine kinase (Syk) in complex with an imidazopyrazine inhibitor | | Descriptor: | 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid, CHLORIDE ION, Tyrosine-protein kinase SYK | | Authors: | Lansdon, E.B, Mitchell, S.A. | | Deposit date: | 2014-03-14 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase.
J.Med.Chem., 57, 2014
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6IHG
 | | N terminal domain of Mycobacterium avium complex Lon protease | | Descriptor: | Lon protease | | Authors: | Chen, X.Y, Zhang, S.J, Bi, F.K, Guo, C.Y, Yao, H.W, Lin, D.H. | | Deposit date: | 2018-09-29 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.397 Å) | | Cite: | Crystal structure of the N domain of Lon protease from Mycobacterium avium complex.
Protein Sci., 28, 2019
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4H6H
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4H6I
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