9FGS
 
 | | SARS-CoV-2 (wuhan variant) Spike protein in complex with the single chain fragment scFv41N (focused refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Single Chain fragment scFv41N, Spike glycoprotein,Fibritin | | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | | Deposit date: | 2024-05-25 | | Release date: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of scFv41N in complex with SARS-CoV-2 Spike protein
To Be Published
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8INT
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8INW
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8INU
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8INY
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2023-03-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor ensitrelvir
To Be Published
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8INX
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir | | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2023-03-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor ensitrelvir
To Be Published
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9FGR
 | | SARS-CoV-2 (wuhan variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, scFv76-77 single chain fragment | | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | | Deposit date: | 2024-05-25 | | Release date: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Spike protein
To Be Published
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9FGU
 | | SARS-CoV-2 (B.1.1.529/Omicron variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin, scFv76-77 single chain fragment | | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | | Deposit date: | 2024-05-25 | | Release date: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Omicron Spike protein
To Be Published
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7ZZ9
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZA
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZG
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZC
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZF
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZH
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZJ
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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8A9V
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | CITRIC ACID, NAD kinase 1, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-06-29 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZD
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZ7
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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7ZZE
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione, CITRIC ACID, NAD kinase 1 | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-05-25 | | Release date: | 2023-01-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
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2LKN
 | | Solution structure of the PPIase domain of human aryl-hydrocarbon receptor-interacting protein (AIP) | | Descriptor: | AH receptor-interacting protein | | Authors: | Linnert, M, Lin, Y, Manns, A, Haupt, K, Paschke, A, Fischer, G, Weiwad, M, Luecke, C. | | Deposit date: | 2011-10-17 | | Release date: | 2012-10-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The FKBP-Type Domain of the Human Aryl Hydrocarbon Receptor-Interacting Protein Reveals an Unusual Hsp90 Interaction.
Biochemistry, 52, 2013
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7SN8
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4TNC
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4V2R
 | | Ironing out their differences: Dissecting the structural determinants of a phenylalanine aminomutase and ammonia lyase | | Descriptor: | PHENYLALANINE AMINOMUTASE (L-BETA-PHENYLALANINE FORMING) | | Authors: | Heberling, M, Masman, M, Bartsch, S, Wybenga, G.G, Dijkstra, B.W, Marrink, S, Janssen, D. | | Deposit date: | 2014-10-14 | | Release date: | 2014-12-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ironing out their differences: dissecting the structural determinants of a phenylalanine aminomutase and ammonia lyase.
ACS Chem. Biol., 10, 2015
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4XP3
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 2-amino-1,9-dihydro-6H-purine-6-thione, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-16 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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