9EZJ
 
 | | Apo human TDO in complex with a bound inhibitor (Cpd-4) | | Descriptor: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-12 | | Release date: | 2024-06-05 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.612 Å) | | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2.
Sci Rep, 14, 2024
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8R5R
 | | Structure of apo TDO with a bound inhibitor | | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2023-11-17 | | Release date: | 2024-01-17 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (3.078 Å) | | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2.
Sci Rep, 14, 2024
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8QV7
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8R5Q
 | | Structure of apo TDO with a bound inhibitor | | Descriptor: | 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2023-11-17 | | Release date: | 2024-01-17 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2.
Sci Rep, 14, 2024
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6G3S
 | | Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited. | | Descriptor: | 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ... | | Authors: | Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A. | | Deposit date: | 2018-03-26 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
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6G3R
 | | Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Structure one of two TEW-HSP70 structures deposited. | | Descriptor: | 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ... | | Authors: | Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A. | | Deposit date: | 2018-03-26 | | Release date: | 2018-10-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
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1G66
 | | ACETYLXYLAN ESTERASE AT 0.90 ANGSTROM RESOLUTION | | Descriptor: | ACETYL XYLAN ESTERASE II, GLYCEROL, SULFATE ION | | Authors: | Ghosh, D, Sawicki, M, Lala, P, Erman, M, Pangborn, W, Eyzaguirre, J, Gutierrez, R, Jornvall, H, Thiel, D.J. | | Deposit date: | 2000-11-03 | | Release date: | 2001-01-17 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Multiple conformations of catalytic serine and histidine in acetylxylan esterase at 0.90 A.
J.Biol.Chem., 276, 2001
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4IUL
 | | MIF4G domain of DAP5 | | Descriptor: | Eukaryotic translation initiation factor 4 gamma 2, SULFATE ION | | Authors: | Frank, F, Virgili, G, Feoktistova, K, Sawicki, M, Sonenberg, N, Fraser, C, Nagar, B. | | Deposit date: | 2013-01-21 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Analysis of the DAP5 MIF4G Domain and Its Interaction with eIF4A.
Structure, 21, 2013
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9F5R
 | | Holo IDO with a bound inhibitor | | Descriptor: | (R)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol, DIMETHYL SULFOXIDE, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-30 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.694 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESE
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.539 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESG
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESB
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESD
 | | Holo TDO with a bound inhibitor | | Descriptor: | (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESF
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ETV
 | | Holo IDO with a bound inhibitor | | Descriptor: | 6-methylimidazo[1,5-a]pyridine, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-27 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9ESC
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9EW0
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-03 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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9FON
 | | Cocrystal structure of Drosophila melangaster TDO with Compound 128 | | Descriptor: | (~{R})-(7-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-06-12 | | Release date: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | Structure-Activity Relationship, cellular potency optimization of novel heme-binding Imidazo[5,1-b]thiazoles, imidazo[1,5-a]pyridines and pyrazines as potent IDO inhibitors devoid of Cyp inhibition
To Be Published
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9FOZ
 | | Cocrystal structure of Drosophila melangaster TDO with Compound 128 | | Descriptor: | (R)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol, DIMETHYL SULFOXIDE, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-06-12 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.694 Å) | | Cite: | Structure-Activity Relationship, cellular potency optimization of novel heme-binding Imidazo[5,1-b]thiazoles, imidazo[1,5-a]pyridines and pyrazines as potent IDO inhibitors devoid of Cyp inhibition
To Be Published
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6I49
 | | Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide | | Descriptor: | (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | | Deposit date: | 2018-11-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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6I47
 | | Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | | Descriptor: | (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | | Deposit date: | 2018-11-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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6I4A
 | | Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide | | Descriptor: | (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | | Deposit date: | 2018-11-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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6I46
 | | Structure of P. aeruginosa LpxC with compound 8: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-2-oxooxazol-3(2H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | | Descriptor: | (2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, GLYCEROL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | | Deposit date: | 2018-11-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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6I48
 | | Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide | | Descriptor: | (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | | Deposit date: | 2018-11-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
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2AXE
 | | IODINATED COMPLEX OF ACETYL XYLAN ESTERASE AT 1.80 ANGSTROMS | | Descriptor: | ACETYL XYLAN ESTERASE, SULFATE ION | | Authors: | Ghosh, D, Erman, M, Sawicki, M.W, Lala, P, Weeks, D.R, Li, N, Pangborn, W, Thiel, D.J, Jornvall, H, Eyzaguirre, J. | | Deposit date: | 1998-09-01 | | Release date: | 1999-05-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Determination of a protein structure by iodination: the structure of iodinated acetylxylan esterase.
Acta Crystallogr.,Sect.D, 55, 1999
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