8RF4
 
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 9D4 refined against the anomalous diffraction data | | Descriptor: | 4-chloranyl-1~{H}-indazol-3-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF8
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL6 refined against the anomalous diffraction data | | Descriptor: | 6-bromanyl-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | Deposit date: | 2023-12-12 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8A55
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8A4Y
 | | SARS-CoV-2 non-structural protein-1 (nsp1) in complex with N-(2,3-dihydro-1H-inden-5-yl)acetamide | | Descriptor: | Host translation inhibitor nsp1, N-(2,3-dihydro-1H-inden-5-yl)acetamide | | Authors: | Borsatto, A, Galdadas, I, Ma, S, Damfo, S, Haider, S, Kozielski, F, Estarellas, C, Gervasio, F.L. | | Deposit date: | 2022-06-13 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.099 Å) | | Cite: | Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography.
Elife, 11, 2022
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8AYS
 | | SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 4-(2-aminothiazol-4-yl)phenol | | Descriptor: | 4-(2-amino-1,3-thiazol-4-yl)phenol, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Pinotsis, N, Bowler, M.W, Kozielski, F. | | Deposit date: | 2022-09-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening.
Int J Mol Sci, 23, 2022
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8AZ8
 | | SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 2-(benzylamino)ethan-1-ol | | Descriptor: | 2-[(phenylmethyl)amino]ethanol, Host translation inhibitor nsp1 | | Authors: | Ma, S, Damfo, S, Pinotsis, N, Bowler, M.W, Kozielski, F. | | Deposit date: | 2022-09-05 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening.
Int J Mol Sci, 23, 2022
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6H9R
 | | Dengue-RdRp3-inhibitor complex soaking | | Descriptor: | 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid, DI(HYDROXYETHYL)ETHER, Genome polyprotein, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-08-05 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development and validation of RdRp Screen, a crystallization screen for viral RNA-dependent RNA polymerases.
Biol Open, 8, 2019
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2E9S
 | | human neuronal Rab6B in three intermediate forms | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Vellieux, F.M, Tcherniuk, S, Garcia-Saez, I, Kozielski, F. | | Deposit date: | 2007-01-26 | | Release date: | 2008-01-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | 3D structure of human neuronal Rab6B in three intermediate forms
To be Published
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6HKY
 | | Eg5-inhibitor complex | | Descriptor: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-09-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Mol.Cancer Ther., 18, 2019
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6HKX
 | | Eg5-inhibitor complex | | Descriptor: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-09-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Mol.Cancer Ther., 18, 2019
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6H80
 | | Dengue-RdRp3-inhibitor complex co-crystallisation | | Descriptor: | 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid, DI(HYDROXYETHYL)ETHER, Genome polyprotein, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development and validation of RdRp Screen, a crystallization screen for viral RNA-dependent RNA polymerases.
Biol Open, 8, 2019
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6YM1
 | | Mycobacterium tuberculosis FtsZ in complex with GDP | | Descriptor: | Cell division protein FtsZ, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Alnami, A.T, Norton, R.S, Pena, H.P, Haider, M, kozielski, F. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Conformational Flexibility of A Highly Conserved Helix Controls Cryptic Pocket Formation in FtsZ.
J.Mol.Biol., 433, 2021
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6YM9
 | | Mycobacterium tuberculosis FtsZ in complex with GTP-gamma-S | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Cell division protein FtsZ | | Authors: | Alnami, A.T, Norton, R.S, Pena, H.P, Haider, M, kozielski, F. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Conformational Flexibility of A Highly Conserved Helix Controls Cryptic Pocket Formation in FtsZ.
J.Mol.Biol., 433, 2021
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6Y1U
 | | Mycobacterium tuberculosis FtsZ-GDP in complex with 4-hydroxycoumarin | | Descriptor: | 4-HYDROXY-2H-CHROMEN-2-ONE, Cell division protein FtsZ, DIMETHYL SULFOXIDE, ... | | Authors: | Alnami, A.T, Norton, R.S, Pena, H.P, Haider, M, kozielski, F. | | Deposit date: | 2020-02-13 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Conformational Flexibility of A Highly Conserved Helix Controls Cryptic Pocket Formation in FtsZ.
J.Mol.Biol., 433, 2021
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6Y1V
 | | Mycobacterium tuberculosis FtsZ-GTP-gamma-S in complex with 4-hydroxycoumarin | | Descriptor: | 4-HYDROXY-2H-CHROMEN-2-ONE, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Cell division protein FtsZ, ... | | Authors: | Alnami, A.T, Norton, R.S, Pena, H.P, Haider, M, kozielski, F. | | Deposit date: | 2020-02-13 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational Flexibility of A Highly Conserved Helix Controls Cryptic Pocket Formation in FtsZ.
J.Mol.Biol., 433, 2021
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6ZCT
 | | Nonstructural protein 10 (nsp10) from SARS CoV-2 | | Descriptor: | ZINC ION, nsp10 | | Authors: | Rogstam, A, Nyblom, M, Christensen, S, Sele, C, Lindvall, T, Rasmussen, A.A, Andre, I, Fisher, S.Z, Knecht, W, Kozielski, F. | | Deposit date: | 2020-06-12 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structure of Non-Structural Protein 10 from Severe Acute Respiratory Syndrome Coronavirus-2.
Int J Mol Sci, 21, 2020
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4BBG
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6FMP
 | | Keap1 - peptide complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-ASP-GLU-GLU-THR-GLY-GLU-PHE, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-02-01 | | Release date: | 2018-08-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids.
Chembiochem, 19, 2018
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6G6Y
 | | Eg5-inhibitor complex | | Descriptor: | (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Talapatra, S.K, Kozielski, F, Tham, C.L. | | Deposit date: | 2018-04-03 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors.
Eur J Med Chem, 156, 2018
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6FMQ
 | | Keap1 - peptide complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-SC1-GLU-THR-GLY-GLU-LEU, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-02-02 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids.
Chembiochem, 19, 2018
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4A51
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4A50
 | | Crystal structure of human kinesin Eg5 in complex with 2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid | | Descriptor: | (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kaan, H.Y.K, Kozielski, F. | | Deposit date: | 2011-10-24 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity.
J.Med.Chem., 55, 2012
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7NC0
 | | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer | | Descriptor: | A33 Fab heavy chain, A33 Fab light chain | | Authors: | Tang, J, Zhang, C, Dalby, P, Kozielski, F. | | Deposit date: | 2021-01-28 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer
To Be Published
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7NFA
 | | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer | | Descriptor: | A33 Fab heavy chain, A33 Fab light chain | | Authors: | Tang, J, Zhang, C, Dalby, P, Kozielski, F. | | Deposit date: | 2021-02-05 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer
To Be Published
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6HWS
 | | Keap1 - inhibitor complex | | Descriptor: | 1,2-ETHANEDIOL, 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid, Kelch-like ECH-associated protein 1, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-10-13 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Keap1-inhibitor complex
To Be Published
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