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5LY1
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BU of 5ly1 by Molmil
JMJD2A/ KDM4A COMPLEXED WITH NI(II) AND Macrocyclic PEPTIDE Inhibitor CP2 (13-mer)
Descriptor: CHLORIDE ION, CP2, GLYCEROL, ...
Authors:King, O.N.F, Chowdhury, R, Kawamura, A, Schofield, C.J.
Deposit date:2016-09-23
Release date:2017-04-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Highly selective inhibition of histone demethylases by de novo macrocyclic peptides.
Nat Commun, 8, 2017
1GX3
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BU of 1gx3 by Molmil
M. smegmatis arylamine N-acetyl transferase
Descriptor: ARYLAMINE N-ACETYLTRANSFERASE
Authors:Sandy, J, Mushtaq, A, Kawamura, A, Sinclair, J, Sim, E, Noble, M.
Deposit date:2002-03-26
Release date:2002-06-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Structure of Arylamine N-Acetyltransferase from Mycobacterium Smegmatis-an Enzyme which Inactivates the Anti-Tubercular Drug, Isoniazid
J.Mol.Biol., 318, 2002
4XFP
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BU of 4xfp by Molmil
Crystal Structure of Highly Active Mutant of Bacillus sp. TB-90 Urate Oxidase
Descriptor: 8-AZAXANTHINE, CHLORIDE ION, SULFATE ION, ...
Authors:Hibi, T, Hayashi, Y, Kawamura, A, Itoh, T.
Deposit date:2014-12-28
Release date:2016-01-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Glycine Substitution of Surface Proline 287 Involves Entropic Enhancement of Bacillus sp. TB-90 Uricase Activity
To be published
7Z4S
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BU of 7z4s by Molmil
Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids.
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
Authors:Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A.
Deposit date:2022-03-04
Release date:2023-03-22
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
6RBJ
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BU of 6rbj by Molmil
Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
Descriptor: 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, CHLORIDE ION, ...
Authors:Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
Deposit date:2019-04-10
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.093 Å)
Cite:Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
To Be Published
6RBI
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BU of 6rbi by Molmil
Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
Descriptor: 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ...
Authors:Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T.
Deposit date:2019-04-10
Release date:2020-05-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
To Be Published
5AYJ
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BU of 5ayj by Molmil
Hyperthermostable mutant of Bacillus sp. TB-90 Urate Oxidase - R298C
Descriptor: 9-METHYL URIC ACID, HEXAETHYLENE GLYCOL, SULFATE ION, ...
Authors:Hibi, T, Kume, A, Kawamura, A, Itoh, T, Nishiya, Y.
Deposit date:2015-08-21
Release date:2016-01-20
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Hyperstabilization of Tetrameric Bacillus sp. TB-90 Urate Oxidase by Introducing Disulfide Bonds through Structural Plasticity
Biochemistry, 55, 2016
4B55
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BU of 4b55 by Molmil
Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols
Descriptor: 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT
Authors:Abuhammad, A, Fullam, E, Lowe, E.D, Staunton, D, Kawamura, A, Westwood, I.M, Bhakta, S, Garner, A.C, Wilson, D.L, Seden, P.T, Davies, S.G, Russell, A.J, Garman, E.F, Sim, E.
Deposit date:2012-08-02
Release date:2013-01-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages.
Plos One, 7, 2012
4AI8
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BU of 4ai8 by Molmil
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH DAMINOZIDE
Descriptor: DAMINOZIDE, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, ...
Authors:King, O.N.F, Chowdhury, R, Rose, N.R, McDonough, M.A, Clifton, I.J, Schofield, C.J, Kawamura, A.
Deposit date:2012-02-08
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
5LY2
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BU of 5ly2 by Molmil
JMJD2A/ KDM4A COMPLEXED WITH NI(II), NOG AND Macrocyclic PEPTIDE Inhibitor CP2_R6Kme3 (13-mer)
Descriptor: CHLORIDE ION, CP2_R6Kme3, GLYCEROL, ...
Authors:Chowdhury, R, Madden, S.K, Hopkinson, R, Schofield, C.J.
Deposit date:2016-09-23
Release date:2017-04-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Highly selective inhibition of histone demethylases by de novo macrocyclic peptides.
Nat Commun, 8, 2017
5OX6
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BU of 5ox6 by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with Vadadustat
Descriptor: Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ...
Authors:Chowdhury, R, Zhang, D, Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5OX5
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BU of 5ox5 by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with CCT6, a GSK1278863-related compound
Descriptor: (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, BICARBONATE ION, Egl nine homolog 1, ...
Authors:Chowdhury, R, Thinnes, C.C, Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
6I31
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BU of 6i31 by Molmil
Crystal structure of the tick chemokine-binding protein Evasin-3
Descriptor: CADMIUM ION, Evasin-3
Authors:Dias, J.M, Shaw, J.P.
Deposit date:2018-11-02
Release date:2019-06-19
Last modified:2019-07-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:A knottin scaffold directs the CXC-chemokine-binding specificity of tick evasins.
J.Biol.Chem., 294, 2019
4UWD
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BU of 4uwd by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) D315E VARIANT in complex with Mn(II) and N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine (IOX3/UN9)
Descriptor: EGL NINE HOMOLOG 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Authors:Chowdhury, R, Tarhonskaya, H, Schofield, C.J.
Deposit date:2014-08-11
Release date:2014-08-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.721 Å)
Cite:Investigating the Contribution of the Active Site Environment to the Slow Reaction of Hypoxia-Inducible Factor Prolyl Hydroxylase Domain 2 with Oxygen.
Biochem.J., 463, 2014
4URA
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BU of 4ura by Molmil
Crystal structure of human JMJD2A in complex with compound 14a
Descriptor: 1,2-ETHANEDIOL, 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
Authors:Krojer, T, England, K.S, Vollmar, M, Crawley, L, Williams, E, Riesebos, E, Szykowska, A, Burgess-Brown, N, Oppermann, U, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2014-06-27
Release date:2015-06-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor.
Medchemcomm, 5, 2014
5A3U
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BU of 5a3u by Molmil
HIF prolyl hydroxylase 2 (PHD2/EGLN1) in complex with 6-(5-oxo-4-(1H- 1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
Descriptor: 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid, EGL NINE HOMOLOG 1, MANGANESE (II) ION
Authors:Chowdhury, R, Gomez-Perez, V, Schofield, C.J.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain.
Plos One, 10, 2015
6YVW
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BU of 6yvw by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328
Descriptor: 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ...
Authors:Chowdhury, R, Banerji, B, Schofield, C.J.
Deposit date:2020-04-28
Release date:2020-12-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
6YVZ
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BU of 6yvz by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic JLS-367
Descriptor: 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid, BICARBONATE ION, Egl nine homolog 1, ...
Authors:Chowdhury, R, Sorensen, J.L, Schofield, C.J.
Deposit date:2020-04-29
Release date:2020-12-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
6YW0
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BU of 6yw0 by Molmil
Lysine-N,N-Dimethylated HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with BB-287
Descriptor: 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid, BICARBONATE ION, Egl nine homolog 1, ...
Authors:Chowdhury, R, Schofield, C.J.
Deposit date:2020-04-29
Release date:2020-12-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
6YVX
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BU of 6yvx by Molmil
HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with bicyclic BB-287
Descriptor: 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid, BICARBONATE ION, Egl nine homolog 1, ...
Authors:Chowdhury, R, Banerji, B, Schofield, C.J.
Deposit date:2020-04-28
Release date:2020-12-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
5FWE
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BU of 5fwe by Molmil
JMJD2A COMPLEXED WITH NI(II), NOG AND HISTONE H4(1-15)R3me2s PEPTIDE
Descriptor: CHLORIDE ION, GLYCEROL, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
Authors:Chowdhury, R, Walport, L.J, Schofield, C.J.
Deposit date:2016-02-15
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Arginine Demethylation is Catalysed by a Subset of Jmjc Histone Lysine Demethylases.
Nat.Commun., 7, 2016
3NJY
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BU of 3njy by Molmil
Crystal structure of JMJD2A complexed with 5-carboxy-8-hydroxyquinoline
Descriptor: 8-hydroxyquinoline-5-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ...
Authors:King, O.N.F, Clifton, I.J, Wang, M, Maloney, D.J, Jadhav, A, Oppermann, U, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J.
Deposit date:2010-06-18
Release date:2010-12-08
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors
Plos One, 5, 2010
6H8P
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BU of 6h8p by Molmil
JMJD2A/ KDM4A COMPLEXED WITH NI(II), NOG AND Histone H1.4(18-32)K26me3 peptide (15-mer)
Descriptor: CHLORIDE ION, GLYCEROL, Histone H1.4, ...
Authors:Chowdhury, R, Walport, L.J, Schofield, C.J.
Deposit date:2018-08-03
Release date:2018-08-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.983 Å)
Cite:Mechanistic and structural studies of KDM-catalysed demethylation of histone 1 isotype 4 at lysine 26.
FEBS Lett., 592, 2018
4PVT
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BU of 4pvt by Molmil
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ...
Authors:Aik, W.S, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-03-18
Release date:2014-11-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
4V2V
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BU of 4v2v by Molmil
JMJD2A COMPLEXED WITH NI(II), NOG AND HISTONE H3K27me3 PEPTIDE (25-29) ARK(me3)SA
Descriptor: CHLORIDE ION, HISTONE H3.1T, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
Authors:Chowdhury, R, Madden, S.K, Schofield, C.J.
Deposit date:2014-10-15
Release date:2014-11-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Studies on the Catalytic Domains of Multiple Jmjc Oxygenases Using Peptide Substrates.
Epigenetics, 9, 2014

 

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