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8PJM
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BU of 8pjm by Molmil
Metallo beta-lactamase VIM2 with compound AK4
Descriptor: Beta-lactamase VIM-2, CHLORIDE ION, SODIUM ION, ...
Authors:Lucic, A, Schofield, C.
Deposit date:2023-06-23
Release date:2023-08-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Metallo beta-lactamase VIM2 with compound AK4
To Be Published
6G5P
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BU of 6g5p by Molmil
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, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
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
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
6RGS
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BU of 6rgs by Molmil
Crystal Structure of Phenylalanine Ammonia Lyase (PAL) from Petroselinum crispum bound to cinnamate
Descriptor: (E)-3-(4-methoxyphenyl)acrylic acid, Phenylalanine ammonia-lyase 1
Authors:Brem, J, Lang, P, Bencze, C.-L, Schofield, C.
Deposit date:2019-04-17
Release date:2019-09-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.42001033 Å)
Cite:Mapping the Hydrophobic Substrate Binding Site of Phenylalanine Ammonia Lyase from Petroselinum crispum
Acs Catalysis, 2019
5K48
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BU of 5k48 by Molmil
VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 4-phenyl-2-(sulfanylmethyl)benzoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Zollman, D, McDonough, M, Brem, J, Schofield, C.
Deposit date:2016-05-20
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors.
J. Med. Chem., 61, 2018
2W2I
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BU of 2w2i by Molmil
Crystal structure of the human 2-oxoglutarate oxygenase LOC390245
Descriptor: 2-OXOGLUTARATE OXYGENASE, GLYCEROL, NICKEL (II) ION, ...
Authors:Yue, W.W, Ng, S, Shafqat, N, Ugochukwu, E, McDonough, M, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Schofield, C, Oppermann, U.
Deposit date:2008-10-31
Release date:2009-01-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and Evolutionary Basis for the Dual Substrate Selectivity of Human Kdm4 Histone Demethylase Family.
J.Biol.Chem., 286, 2011
6G5N
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BU of 6g5n by Molmil
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, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
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
Method:X-RAY DIFFRACTION (1.765 Å)
Cite:Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
6RJ7
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BU of 6rj7 by Molmil
Crystal structure of the 19F labelled OXA-48
Descriptor: Beta-lactamase, CALCIUM ION, CHLORIDE ION
Authors:Brem, J, Lohans, C, Schofield, C.
Deposit date:2019-04-26
Release date:2019-07-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.73002231 Å)
Cite:19F NMR Monitoring of Reversible Protein Post-Translational Modifications: Class D beta-Lactamase Carbamylation and Inhibition.
Chemistry, 25, 2019
6RRM
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BU of 6rrm by Molmil
Crystal structure of LdtMt2 from Mycobacterium tuberculosis bound to Ebselen
Descriptor: 1,2-ETHANEDIOL, AMMONIUM ION, GLYCEROL, ...
Authors:Brem, J, Lohans, C, Schofield, C.
Deposit date:2019-05-20
Release date:2019-08-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen.
Chem.Commun.(Camb.), 55, 2019
6RLG
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BU of 6rlg by Molmil
Crystal structure of LdtMt2 from Mycobacterium tuberculosis
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, L,D-transpeptidase 2, ...
Authors:Brem, J, Lohans, C, Schofield, C.
Deposit date:2019-05-02
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.51000178 Å)
Cite:Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen.
Chem.Commun.(Camb.), 55, 2019
2Y2K
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BU of 2y2k by Molmil
PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (ZA5)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, PENICILLIN-BINDING PROTEIN 1B, ...
Authors:Contreras-Martel, C, Amoroso, A, Woon, E, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C, Dessen, A.
Deposit date:2010-12-15
Release date:2011-08-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa).
Acs Chem.Biol, 6, 2011
6RTN
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BU of 6rtn by Molmil
Crystal structure of OXA-10 with VNRX-5133
Descriptor: (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION
Authors:Brem, J, Schofield, C.
Deposit date:2019-05-24
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019

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