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3KIN
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BU of 3kin by Molmil
KINESIN (DIMERIC) FROM RATTUS NORVEGICUS
Descriptor: ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN
Authors:Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E.
Deposit date:1997-08-25
Release date:1998-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
7ORR
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BU of 7orr by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022
Descriptor: 4-PHENYL-1H-IMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
Deposit date:2021-06-06
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORV
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BU of 7orv by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
Deposit date:2021-06-06
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORW
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BU of 7orw by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265
Descriptor: 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
Deposit date:2021-06-06
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORU
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BU of 7oru by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
Deposit date:2021-06-06
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
1T5C
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BU of 1t5c by Molmil
Crystal structure of the motor domain of human kinetochore protein CENP-E
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Centromeric protein E, MAGNESIUM ION, ...
Authors:Garcia-Saez, I, Yen, T, Wade, R.H, Kozielski, F, Structural Proteomics in Europe (SPINE)
Deposit date:2004-05-04
Release date:2005-05-10
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the motor domain of the human kinetochore protein CENP-E.
J.Mol.Biol., 340, 2004
8CRK
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BU of 8crk by Molmil
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data
Descriptor: (1~{R})-1-(4-chlorophenyl)ethanamine, Host translation inhibitor nsp1
Authors:Ma, S, Mikhailik, V, Pinotsis, N, Bowler, M.W, Kozielski, F.
Deposit date:2023-03-08
Release date:2023-10-04
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
8CRM
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BU of 8crm by Molmil
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data
Descriptor: 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine, Host translation inhibitor nsp1
Authors:Ma, S, Mikhailik, V, Pinotsis, N, Bowler, M.W, Kozielski, F.
Deposit date:2023-03-08
Release date:2023-10-04
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
8CRF
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BU of 8crf by Molmil
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data
Descriptor: Host translation inhibitor nsp1, ~{N}-methyl-1-(4-thiophen-2-ylphenyl)methanamine
Authors:Ma, S, Mykhaylyk, V, Pinotsis, N, Bowler, M.W, Kozielski, F.
Deposit date:2023-03-08
Release date:2023-10-04
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1.
Int J Mol Sci, 24, 2023
8BZN
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BU of 8bzn by Molmil
SARS-CoV-2 non-structural protein 10 (nsp10) variant T102I
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Replicase polyprotein 1ab, ...
Authors:Wang, H, Rizvi, S.R.A, Dong, D, Lou, J, Wang, Q, Sopipong, W, Najar, F, Agarwal, P.K, Kozielski, F, Haider, S.
Deposit date:2022-12-15
Release date:2023-12-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Emerging variants of SARS-CoV-2 NSP10 highlight strong functional conservation of its binding to two non-structural proteins, NSP14 and NSP16.
Elife, 12, 2023
2IEH
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BU of 2ieh by Molmil
Crystal structure of human kinesin Eg5 in complex with (R)-mon97, a new monastrol-based inhibitor that binds as (R)-enantiomer
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Kinesin-like protein KIF11, ...
Authors:Garcia-Saez, I, Kozielski, F.
Deposit date:2006-09-19
Release date:2007-01-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of human Eg5 in complex with a new monastrol-based inhibitor bound in the R configuration.
J.Biol.Chem., 282, 2007
6H9R
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BU of 6h9r by Molmil
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
6HKY
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BU of 6hky by Molmil
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
6HKX
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BU of 6hkx by Molmil
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
3ZCW
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BU of 3zcw by Molmil
Eg5 - New allosteric binding site
Descriptor: (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Ulaganathan, V, Talapatra, S.K, Kozielski, F, Pannifer, A.D.
Deposit date:2012-11-23
Release date:2013-01-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.691 Å)
Cite:Structural Insights Into a Unique Inhibitor Binding Pocket in Kinesin Spindle Protein.
J.Am.Chem.Soc., 135, 2013
4A1Z
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BU of 4a1z by Molmil
Eg5-1
Descriptor: ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, MAGNESIUM ION, ...
Authors:Talapatra, S.K, Kozielski, F.
Deposit date:2011-09-20
Release date:2012-10-31
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
2KIN
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BU of 2kin by Molmil
KINESIN (MONOMERIC) FROM RATTUS NORVEGICUS
Descriptor: ADENOSINE-5'-DIPHOSPHATE, KINESIN, SULFATE ION
Authors:Sack, S, Muller, J, Kozielski, F, Marx, A, Thormahlen, M, Biou, V, Mandelkow, E.-M, Brady, S.T, Mandelkow, E.
Deposit date:1997-04-28
Release date:1998-04-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of motor and neck domains from rat brain kinesin.
Biochemistry, 36, 1997
5NJV
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BU of 5njv by Molmil
Flavivirus NS5 domain
Descriptor: CHLORIDE ION, NS5, S-ADENOSYLMETHIONINE
Authors:Talapatra, S.K, Chatrin, C, Kozielski, F.
Deposit date:2017-03-29
Release date:2018-01-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structure of the binary methyltransferase-SAH complex from Zika virus reveals a novel conformation for the mechanism of mRNA capping.
Oncotarget, 9, 2018
5NJU
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BU of 5nju by Molmil
Flavivirus NS5 domain
Descriptor: Genome polyprotein, MAGNESIUM ION, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Talapatra, S.K, Chatrin, C, Kozielski, F.
Deposit date:2017-03-29
Release date:2018-01-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of the binary methyltransferase-SAH complex from Zika virus reveals a novel conformation for the mechanism of mRNA capping.
Oncotarget, 9, 2018
8A55
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BU of 8a55 by Molmil
Structure of N-terminal SARS-CoV-2 nonstructural protein 1 (nsp1) at atomic resolution
Descriptor: Host translation inhibitor nsp1
Authors:Ma, S, Pinotsis, N, Bowler, M.W, Kozielski, F.
Deposit date:2022-06-14
Release date:2022-11-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (0.99 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
8A4Y
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BU of 8a4y by Molmil
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
8AYS
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BU of 8ays by Molmil
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
8AZ8
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BU of 8az8 by Molmil
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
6G6Z
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BU of 6g6z by Molmil
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:2018-04-04
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.8 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
6H80
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BU of 6h80 by Molmil
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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