6GKC
 
 | | 2 minute Fe2+ soak structure of SynFtn | | Descriptor: | FE (III) ION, Ferritin | | Authors: | Hemmings, A.M, Bradley, J.M. | | Deposit date: | 2018-05-18 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Reaction of O2with a diiron protein generates a mixed-valent Fe2+/Fe3+center and peroxide.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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4Z2Z
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7AS0
 | | Influenza A PB2 in complex with VX-787 | | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, BROMIDE ION, Polymerase basic protein 2 | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-10-26 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
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7AS1
 | | Influenza A PB2 (F404Y mutation) in complex with VX-787 | | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, CHLORIDE ION, Polymerase basic protein 2 | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-10-26 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
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7AS2
 | | Influenza A PB2 (M431 mutation) in complex with VX-787 | | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-10-26 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
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7AS3
 | | Influenza A PB2 (H357N mutation) in complex with VX-787 | | Descriptor: | (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, Polymerase basic protein 2 | | Authors: | Radilova, K, Brynda, J. | | Deposit date: | 2020-10-26 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and Thermodynamic Analysis of the Resistance Development to Pimodivir (VX-787), the Clinical Inhibitor of Cap Binding to PB2 Subunit of Influenza A Polymerase.
Molecules, 26, 2021
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3I8W
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1S36
 | | Crystal structure of a Ca2+-discharged photoprotein: Implications for the mechanisms of the calcium trigger and the bioluminescence | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE, ... | | Authors: | Deng, L, Markova, S.V, Vysotski, E.S, Liu, Z.-J, Lee, J, Rose, J, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-01-12 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structure of a Ca2+-discharged photoprotein: implications for mechanisms of the calcium trigger and bioluminescence
J.Biol.Chem., 279, 2004
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6HP0
 | | Complex of Neuraminidase from H1N1 Influenza Virus in Complex with Oseltamivir Triazol Derivative | | Descriptor: | (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pachl, P, Pokorna, J. | | Deposit date: | 2018-09-19 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Investigation of flexibility of neuraminidase 150-loop using tamiflu derivatives in influenza A viruses H1N1 and H5N1.
Bioorg.Med.Chem., 27, 2019
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5KU8
 | | Crystal structure of CK2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D, Dowling, J. | | Deposit date: | 2016-07-13 | | Release date: | 2017-11-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of CK2
Not Published
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1ZLF
 | | Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor | | Descriptor: | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J. | | Deposit date: | 2005-05-06 | | Release date: | 2006-04-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site
J.Med.Chem., 49, 2006
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4B72
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B70
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B77
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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1ZSF
 | | Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution | | Descriptor: | N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Duskova, J, Skalova, T, Dohnalek, J, Petrokova, H, Hasek, J. | | Deposit date: | 2005-05-24 | | Release date: | 2006-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
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1ZSR
 | | Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | | Descriptor: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J. | | Deposit date: | 2005-05-24 | | Release date: | 2006-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution.
Acta Crystallogr.,Sect.D, 62, 2006
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4B78
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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1ZJ7
 | | Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | | Descriptor: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | | Authors: | Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J. | | Deposit date: | 2005-04-28 | | Release date: | 2006-05-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site
J.Med.Chem., 49, 2006
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1SL8
 | | Calcium-loaded apo-aequorin from Aequorea victoria | | Descriptor: | Aequorin 1, CALCIUM ION | | Authors: | Deng, L, Markova, S.V, Vysotski, E.S, Liu, Z.J, Lee, J, Rose, J, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-03-05 | | Release date: | 2004-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | All three Ca2+-binding loops of photoproteins bind calcium ions: The crystal structures of calcium-loaded apo-aequorin and apo-obelin.
Protein Sci., 14, 2005
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1SL9
 | | Obelin from Obelia longissima | | Descriptor: | C2-HYDROPEROXY-COELENTERAZINE, Obelin | | Authors: | Deng, L, Markova, S, Vysotski, E, Liu, Z.-J, Lee, J, Rose, J, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-03-05 | | Release date: | 2005-07-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Obelin from Obelia longissima
To be Published
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1SL7
 | | Crystal structure of calcium-loaded apo-obelin from Obelia longissima | | Descriptor: | CALCIUM ION, Obelin | | Authors: | Deng, L, Markova, S.V, Vysotski, E.S, Liu, Z.J, Lee, J, Rose, J, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-03-05 | | Release date: | 2004-12-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | All three Ca2+-binding loops of photoproteins bind calcium ions: The crystal structures of calcium-loaded apo-aequorin and apo-obelin.
Protein Sci., 14, 2005
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6ZUS
 | | Crystal structure of the effector Ecp11-1 from Fulvia fulva | | Descriptor: | DI(HYDROXYETHYL)ETHER, Extracellular protein 11-1, GLYCEROL, ... | | Authors: | Lazar, N, Mesarich, C, Petit-Houdenot, Y, Talbi, N, Li de la Sierra-Gallay, I, Zelie, E, Blondeau, K, Gracy, J, Ollivier, B, van de Wouw, A, Balesdent, M.H, Idnurm, A, van Tilbeurgh, H, Fudal, I. | | Deposit date: | 2020-07-23 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | A new family of structurally conserved fungal effectors displays epistatic interactions with plant resistance proteins.
Plos Pathog., 18, 2022
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6ZUQ
 | | Crystal structure of the effector Ecp11-1 from Fulvia fulva | | Descriptor: | Extracellular protein 11-1, GLYCEROL, ZINC ION | | Authors: | Lazar, N, Mesarich, C, Petit-Houdenot, Y, Talbi, N, Li de la Sierra-Gallay, I, Zelie, E, Blondeau, K, Gracy, J, Ollivier, B, van de Wouw, A, Balesdent, M.H, Idnurm, A, van Tilbeurgh, H, Fudal, I. | | Deposit date: | 2020-07-23 | | Release date: | 2021-08-04 | | Last modified: | 2022-07-27 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A new family of structurally conserved fungal effectors displays epistatic interactions with plant resistance proteins.
Plos Pathog., 18, 2022
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1FKO
 | | CRYSTAL STRUCTURE OF NNRTI RESISTANT K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ) | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ... | | Authors: | Ren, J, Milton, J, Weaver, K.L, Short, S.A, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-08-10 | | Release date: | 2000-11-03 | | Last modified: | 2018-03-14 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
Structure Fold.Des., 8, 2000
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1FK9
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ) | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ... | | Authors: | Ren, J, Milton, J, Weaver, K.L, Short, S.A, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2000-08-09 | | Release date: | 2000-11-03 | | Last modified: | 2017-02-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
STRUCTURE FOLD.DES., 8, 2000
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