7K6K
 
 | | Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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2CCS
 | | HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL | | Descriptor: | 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP-90 ALPHA | | Authors: | Barril, X, Beswick, M.C, Collier, A, Drysdale, M.J, Dymock, B.W, Fink, A, Grant, K, Howes, R, Jordan, A.M, Massey, A, Surgenor, A, Wayne, J, Workman, P, Wright, L. | | Deposit date: | 2006-01-18 | | Release date: | 2006-02-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | 4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
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7K6T
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-21 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6J
 | | Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-20 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.755 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6U
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-21 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.605 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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7K6L
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2OTG
 | | Rigor-like structures of muscle myosins reveal key mechanical elements in the transduction pathways of this allosteric motor | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Yang, Y, Gourinath, S, Kovacs, M, Nyitray, L, Reutzel, R, Himmel, D.M, O'Neall-Hennessey, E, Reshetnikova, L, Szent-Gyorgyi, A.G, Brown, J.H, Cohen, C. | | Deposit date: | 2007-02-08 | | Release date: | 2007-05-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Rigor-like Structures from Muscle Myosins Reveal Key Mechanical Elements in the Transduction Pathways of This Allosteric Motor.
Structure, 15, 2007
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5J71
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 | | Descriptor: | 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2016-04-05 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
J. Med. Chem., 60, 2017
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6HWU
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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2CCU
 | | HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL | | Descriptor: | 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP-90 ALPHA | | Authors: | Barril, X, Beswick, M.C, Collier, A, Drysdale, M.J, Dymock, B.W, Fink, A, Grant, K, Howes, R, Jordan, A.M, Massey, A, Surgenor, A, Wayne, J, Workman, P, Wright, L. | | Deposit date: | 2006-01-18 | | Release date: | 2006-02-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
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8VZ0
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-400 | | Descriptor: | (1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VZ1
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409 | | Descriptor: | 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VZP
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-403 | | Descriptor: | (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-12 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VYT
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 | | Descriptor: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VYX
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-410 | | Descriptor: | 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8VZQ
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 | | Descriptor: | (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NICKEL (II) ION | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-12 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5N1S
 | | Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(1H-Indol-2-yl)-benzenesulfonamide | | Descriptor: | 4-(1~{H}-indol-2-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Scozzafava, A, Carta, F. | | Deposit date: | 2017-02-06 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Sulfonamide carbonic anhydrase inhibitors: Zinc coordination and tail effects influence inhibitory efficacy and selectivity for different isoforms
Inorg.Chim.Acta., 470, 2018
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8W03
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154 | | Descriptor: | (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-13 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7K6Z
 | | Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide | | Descriptor: | 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Andring, J.T, Singh, S, McKenna, R. | | Deposit date: | 2020-09-21 | | Release date: | 2020-12-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.657 Å) | | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
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8E5Z
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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5LL4
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3BJH
 | | Soft-SAD crystal structure of a pheromone binding protein from the honeybee Apis mellifera L. | | Descriptor: | GLYCEROL, N-BUTYL-BENZENESULFONAMIDE, Pheromone-binding protein ASP1 | | Authors: | Lartigue, A, Gruez, A, Briand, L, Blon, F, Bezirard, V, Walsh, M, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2007-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Sulfur single-wavelength anomalous diffraction crystal structure of a pheromone-binding protein from the honeybee Apis mellifera L.
J.Biol.Chem., 279, 2004
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3O32
 | | Crystal Structure of 4-Chlorocatechol Dioxygenase from Rhodococcus opacus 1CP in complex with 3,5-dichlorocatechol | | Descriptor: | (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMITATE, 3,5-dichlorobenzene-1,2-diol, Chlorocatechol 1,2-dioxygenase, ... | | Authors: | Ferraroni, M, Briganti, F, Kolomytseva, M, Golovleva, L. | | Deposit date: | 2010-07-23 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | X-ray structures of 4-chlorocatechol 1,2-dioxygenase adducts with substituted catechols: new perspectives in the molecular basis of intradiol ring cleaving dioxygenases specificity.
J. Struct. Biol., 181, 2013
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3O4M
 | | Crystal structure of porcine pancreatic phospholipase A2 in complex with 1,2-dihydroxybenzene | | Descriptor: | CALCIUM ION, CATECHOL, Phospholipase A2, ... | | Authors: | Dileep, K.V, Tintu, I, Karthe, P, Mandal, P.K, Haridas, M, Sadasivan, C. | | Deposit date: | 2010-07-27 | | Release date: | 2010-08-25 | | Last modified: | 2011-11-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding to PLA(2) may contribute to the anti-inflammatory activity of catechol
Chem.Biol.Drug Des., 2011
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5KCW
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative | | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-06-07 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
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