9BBZ
 
 | | SARS-CoV-2 Mpro in complex with compound 18d inhibitor | | Descriptor: | 3C-like proteinase nsp5, N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 18d inhibitor
To Be Published
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9BC0
 | | SARS-CoV-2 Mpro in complex with compound 18r inhibitor | | Descriptor: | 3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide, 3C-like proteinase nsp5 | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 18r inhibitor
To Be Published
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9BBW
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9BBY
 | | SARS-CoV-2 Mpro in complex with compound 18b inhibitor | | Descriptor: | 3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide, 3C-like proteinase nsp5 | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 18b inhibitor
To Be Published
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9BBX
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9BBR
 | | SARS-CoV-2 Mpro in complex with compound 6b inhibitor | | Descriptor: | 3C-like proteinase nsp5, 4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 6b inhibitor
To Be Published
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9BBT
 | | SARS-CoV-2 Mpro in complex with compound 6f inhibitor | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide | | Authors: | Afsar, M, Bury, P, Olsen, S.K, Nayak, A. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 6f inhibitor
To Be Published
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9BBQ
 | | SARS-CoV-2 Mpro in complex with compound 6c inhibitor | | Descriptor: | 3C-like proteinase nsp5, N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 6c inhibitor
To Be Published
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9BBS
 | | SARS-CoV-2 Mpro in complex with compound 6d inhibitor | | Descriptor: | 3C-like proteinase nsp5, N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide | | Authors: | Afsar, M, Bury, P, Olsen, S.K, Nayak, A. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 6d inhibitor
To Be Published
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9BBP
 | | SARS-CoV-2 Mpro in complex with compound 12d inhibitor | | Descriptor: | 3C-like proteinase nsp5, GLYCINE, N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide, ... | | Authors: | Afsar, M, Bury, P, Olsen, S.K. | | Deposit date: | 2024-04-07 | | Release date: | 2025-04-16 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | SARS-CoV-2 Mpro in complex with compound 12d inhibitor
To Be Published
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5LVX
 | | Crystal structure of glucocerebrosidase with an inhibitory quinazoline modulator | | Descriptor: | 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zheng, J, Chen, L, Skinner, O.S, Lansbury, P, Skerlj, R, Mrosek, M, Heunisch, U, Krapp, S, Weigand, S, Charrow, J, Schwake, M, Kelleher, N.L, Silverman, R.B, Krainc, D. | | Deposit date: | 2016-09-14 | | Release date: | 2017-10-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | beta-Glucocerebrosidase Modulators Promote Dimerization of beta-Glucocerebrosidase and Reveal an Allosteric Binding Site.
J. Am. Chem. Soc., 140, 2018
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2UUE
 | | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | | Descriptor: | 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID, 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE, CELL DIVISION PROTEIN KINASE 2, ... | | Authors: | Andrews, M.J, Kontopidis, G, McInnes, C, Plater, A, Innes, L, Cowan, A, Jewsbury, P, Fischer, P.M. | | Deposit date: | 2007-03-02 | | Release date: | 2007-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Chembiochem, 7, 2006
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2V22
 | | REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE | | Authors: | Andrews, M.J, Kontopidis, G, McInnes, C, Plater, A, Innes, L, Cowan, A, Jewsbury, P, Fischer, P.M. | | Deposit date: | 2007-05-31 | | Release date: | 2008-01-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Chembiochem, 7, 2006
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2IW8
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MONOTHIOGLYCEROL, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-27 | | Release date: | 2006-09-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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2IW9
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MAGNESIUM ION, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-27 | | Release date: | 2006-09-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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2IW6
 | | STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, MAGNESIUM ION, ... | | Authors: | Pratt, D.J, Bentley, J, Jewsbury, P, Boyle, F.T, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2006-06-26 | | Release date: | 2006-09-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity.
J.Med.Chem., 49, 2006
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1H0W
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine | | Descriptor: | 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-06-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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1H0V
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[(R)-pyrrolidino-5'-yl]methoxypurine | | Descriptor: | 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-06-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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5U18
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the Geneticin | | Descriptor: | GENETICIN, N-3'' methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5U1E
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the kanamycin B | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE, Putative gentamicin methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.213 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5U19
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with (1R,2S,3S,4R,6R)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside, MAGNESIUM ION, Putative gentamicin methyltransferase, ... | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5U1I
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with the methylated Kanamycin B | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, CALCIUM ION, Putative gentamicin methyltransferase, ... | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-28 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.932 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5U0T
 | | Crystal structure of a methyltransferase involved in the biosynthesis of gentamicin in complex with (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, MAGNESIUM ION, Putative gentamicin methyltransferase, ... | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5TYQ
 | | Crystal structure of a holoenzyme methyltransferase involved in the biosynthesis of gentamicin | | Descriptor: | MAGNESIUM ION, Putative gentamicin methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Bury, P, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-21 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.163 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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5U0N
 | | Crystal structure of a methyltransferase in complex with the substrate involved in the biosynthesis of gentamicin | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside, MAGNESIUM ION, Putative gentamicin methyltransferase, ... | | Authors: | Bury, P, Huang, F, Li, S, Sun, Y, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2016-11-25 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.115 Å) | | Cite: | Structural Basis of the Selectivity of GenN, an Aminoglycoside N-Methyltransferase Involved in Gentamicin Biosynthesis.
ACS Chem. Biol., 12, 2017
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