2PJL
 
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7NUS
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4OQ3
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5LN2
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3UA8
 | | Crystal Structure Analysis of a 6-Amino Quinazolinedione Sulfonamide bound to human GluR2 | | Descriptor: | Glutamate receptor 2, N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide | | Authors: | Kallen, J. | | Deposit date: | 2011-10-21 | | Release date: | 2012-01-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 6-Amino quinazolinedione sulfonamides as orally active competitive AMPA receptor antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
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4IXD
 | | X-ray structure of lfa-1 i-domain in complex with ibe-667 at 1.8a resolution | | Descriptor: | 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide, Integrin alpha-L, MAGNESIUM ION | | Authors: | Kallen, J. | | Deposit date: | 2013-01-25 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and x-ray structure based investigation of an ICAM-1 binding enhancing small molecule activator of LFA-1
To be Published, 2013
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3R7X
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6HIK
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6I29
 | | X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution | | Descriptor: | 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide, Human E3 Ubiquitin-Protein Ligase MDM2 | | Authors: | Kallen, J. | | Deposit date: | 2018-11-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | p53 dynamics vary between tissues and are linked with radiation sensitivity
To be published
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3FEA
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3FE7
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1S0X
 | | Crystal structure of the human RORalpha ligand binding domain in complex with cholesterol sulfate at 2.2A | | Descriptor: | CHOLEST-5-EN-3-YL HYDROGEN SULFATE, Nuclear receptor ROR-alpha | | Authors: | Kallen, J, Schlaeppi, J.M, Bitsch, F, Delhon, I, Fournier, B. | | Deposit date: | 2004-01-05 | | Release date: | 2004-02-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the human RORalpha Ligand binding domain in complex with cholesterol sulfate at 2.2 A
J.Biol.Chem., 279, 2004
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6YF1
 | | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | | Descriptor: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF2
 | | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF0
 | | FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution | | Descriptor: | 18-HYDROXYASCOMYCIN, Peptidyl-prolyl cis-trans isomerase FKBP1A, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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6YF3
 | | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury.
Cell Chem Biol, 28, 2021
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4ZYF
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4ZYI
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1YND
 | | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, SANGLIFEHRIN A | | Authors: | Kallen, J, Sedrani, R, Zenke, G, Wagner, J. | | Deposit date: | 2005-01-24 | | Release date: | 2005-04-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution.
J.Biol.Chem., 280, 2005
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4DH0
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4DIJ
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1NMK
 | | The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data | | Descriptor: | (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Kallen, J, Sedrani, R, Wagner, J. | | Deposit date: | 2003-01-10 | | Release date: | 2003-04-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
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4ZYC
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1BHX
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1A8G
 | | HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910 | | Descriptor: | HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate | | Authors: | Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A. | | Deposit date: | 1998-03-24 | | Release date: | 1998-07-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999
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