6G2Y
 
 | | Crystal structure of the p97 D2 domain in a helical split-washer conformation | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | | Deposit date: | 2018-03-23 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding.
Febs Lett., 594, 2020
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6G2X
 | | Crystal structure of the p97 D2 domain in a helical split-washer conformation | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | | Deposit date: | 2018-03-23 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.078 Å) | | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding.
Febs Lett., 594, 2020
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4C7V
 | | Apo Transketolase from Lactobacillus salivarius at 2.2A resolution | | Descriptor: | TRANSKETOLASE | | Authors: | Lobley, C.M.C, Lukacik, P, Bumann, M, Aller, P, Douangamath, A, O'Toole, P.W, Walsh, M.A. | | Deposit date: | 2013-09-26 | | Release date: | 2014-10-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High Resolution Crystal Structures of Lactobacillus Salivarius Transketolase in the Presence and Absence of Thiamine Pyrophosphate
Acta Crystallogr.,Sect.F, 71, 2015
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4C7X
 | | Thiamine Pyrophosphate Bound Transketolase from Lactobacillus salivarius at 2.2A resolution | | Descriptor: | MAGNESIUM ION, THIAMINE DIPHOSPHATE, TRANSKETOLASE | | Authors: | Lobley, C.M.C, Lukacik, P, Bumann, M, Aller, P, Douangamath, A, O'Toole, P.W, Walsh, M.A. | | Deposit date: | 2013-09-26 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | High Resolution Crystal Structures of Lactobacillus Salivarius Transketolase in the Presence and Absence of Thiamine Pyrophosphate
Acta Crystallogr.,Sect.F, 71, 2015
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6ZH0
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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5B8D
 | | Crystal structure of a low occupancy fragment candidate (N-(4-Methyl-1,3-thiazol-2-yl)propanamide) bound adjacent to the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | FORMIC ACID, Histone deacetylase 6, SODIUM ION, ... | | Authors: | Harding, R.J, Tempel, W, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Ravichandran, M, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
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7KPH
 | | SARS-CoV-2 Main Protease in mature form | | Descriptor: | 3C-like proteinase | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | | Deposit date: | 2020-11-11 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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7LFP
 | | SARS-CoV-2 Main protease immature form - F2X Entry Library G05 fragment | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | | Deposit date: | 2021-01-18 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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7LDX
 | | SARS-CoV-2 Main protease immature form - F2X Entry Library E06 fragment | | Descriptor: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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7LFE
 | | SARS-CoV-2 Main protease immature form - F2X Entry Library E03 fragment | | Descriptor: | (2R,4R)-1-phenylhexahydropyrimidine-2,4-diol, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | | Deposit date: | 2021-01-16 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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6ZGZ
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZGX
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZGY
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZGW
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6ZGV
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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5KCH
 | | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density | | Descriptor: | 4-methoxy-N-[(pyridin-2-yl)methyl]aniline, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, ... | | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-06 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
To Be Published
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5KCO
 | | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy | | Descriptor: | DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ... | | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-06 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy
To Be Published
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5KH9
 | | Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ... | | Authors: | Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
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7KVR
 | | SARS-CoV-2 Main protease immature form - FMAX Library E09 fragment | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Fernandes, R.S, Oliva, G, Godoy, A.S. | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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7KFI
 | | SARS-CoV-2 Main protease immature form - apo structure | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | | Deposit date: | 2020-10-14 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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7KVL
 | | SARS-CoV-2 Main protease immature form - FMAX Library E01 fragment | | Descriptor: | 2-chloropyridine-4-carboxamide, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Fernandes, R.S, Oliva, G, Godoy, A.S. | | Deposit date: | 2020-11-28 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
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6G5N
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.765 Å) | | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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6G5P
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | | Descriptor: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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6T6W
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6TC1
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