5G26
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![BU of 5g26 by Molmil](/molmil-images/mine/5g26) | Unveiling the Mechanism Behind the in-meso Crystallization of Membrane Proteins | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate, INTIMIN | Authors: | Zabara, A, Newman, J, Peat, T.S. | Deposit date: | 2016-04-07 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | The Nanoscience Behind the Art of in-Meso Crystallization of Membrane Proteins. Nanoscale, 9, 2017
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5HY4
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![BU of 5hy4 by Molmil](/molmil-images/mine/5hy4) | Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | Descriptor: | Ring-opening amidohydrolase | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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5HY0
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![BU of 5hy0 by Molmil](/molmil-images/mine/5hy0) | orotic acid hydrolase | Descriptor: | GLYCEROL, Ring-opening amidohydrolase | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | Deposit date: | 2016-02-01 | Release date: | 2017-02-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes. Appl. Environ. Microbiol., 83, 2017
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7PSP
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![BU of 7psp by Molmil](/molmil-images/mine/7psp) | Crystal structure of S100A4 labeled with NU000846b. | Descriptor: | (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, CALCIUM ION, Protein S100-A4 | Authors: | Giroud, C, Szommer, T, Coxon, C, Monteiro, O, Christott, T, Bennett, J, Aitmakhanova, K, Raux, B, Newman, J, Elkins, J, Arruda Bezerra, G, Krojer, T, Koekemoer, L, Von Delft, F, Bountr, C, Brennan, P, Fedorov, O. | Deposit date: | 2021-09-23 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal structure of S100A4 labeled with NU000846b. To Be Published
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3PN1
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![BU of 3pn1 by Molmil](/molmil-images/mine/3pn1) | Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase | Authors: | Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S. | Deposit date: | 2010-11-18 | Release date: | 2011-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo. Antimicrob.Agents Chemother., 55, 2011
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6G0Q
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![BU of 6g0q by Molmil](/molmil-images/mine/6g0q) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Erythroid transcription factor | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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6G0O
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![BU of 6g0o by Molmil](/molmil-images/mine/6g0o) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-03-19 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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5NNG
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![BU of 5nng by Molmil](/molmil-images/mine/5nng) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2017-04-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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5FDP
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![BU of 5fdp by Molmil](/molmil-images/mine/5fdp) | Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution. | Descriptor: | (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, Arrowsmith, C.H, von Delft, F, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-16 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors. J.Med.Chem., 59, 2016
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6FNU
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![BU of 6fnu by Molmil](/molmil-images/mine/6fnu) | Structure of S. cerevisiae Methylenetetrahydrofolate reductase 1, catalytic domain | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase 1 | Authors: | Kopec, J, Rembeza, E, Bezerra, G.A, Newman, J, Bountra, C, Froese, D.S, Baumgartner, M, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-05 | Release date: | 2018-03-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition. Nat Commun, 9, 2018
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5FDX
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![BU of 5fdx by Molmil](/molmil-images/mine/5fdx) | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Chalk, R, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-16 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. To Be Published
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6G4Q
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![BU of 6g4q by Molmil](/molmil-images/mine/6g4q) | Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2 | Descriptor: | 1,2-ETHANEDIOL, Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial, ... | Authors: | Bailey, H.J, Shrestha, L, Rembeza, E, Sorrell, F.J, Newman, J, Strain-Damerell, C, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | Deposit date: | 2018-03-28 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structure of human ADP-forming succinyl-CoA ligase complex SUCLG1-SUCLA2 To Be Published
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5LTU
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![BU of 5ltu by Molmil](/molmil-images/mine/5ltu) | Crystal Structure of NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 | Descriptor: | 1,2-ETHANEDIOL, Diphosphoinositol polyphosphate phosphohydrolase 2 | Authors: | Srikannathasan, V, Nunez, C.A, Tallant, C, Siejka, P, Mathea, S, Newman, J, Strain-Damerell, C, Elkins, J.M, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K. | Deposit date: | 2016-09-07 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal Structure of Human NUDT4A- Diphosphoinositol polyphosphate phosphohydrolase 2 To Be Published
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5MQ4
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![BU of 5mq4 by Molmil](/molmil-images/mine/5mq4) | Crystal Structure of the leucine zipper of human PRKCBP1 | Descriptor: | Protein kinase C-binding protein 1, SULFATE ION, ZINC ION | Authors: | Krojer, T, Savitsky, P, Picaud, S, Newman, J, Tallant, C, Heroven, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | Deposit date: | 2016-12-20 | Release date: | 2017-01-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of the leucine zipper of human PRKCBP1 To Be Published
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4CQB
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![BU of 4cqb by Molmil](/molmil-images/mine/4cqb) | The reaction mechanism of the N-isopropylammelide isopropylaminohydrolase AtzC: insights from structural and mutagenesis studies | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MALONATE ION, ... | Authors: | Balotra, S, Newman, J, French, N.G, Peat, T.S, Scott, C. | Deposit date: | 2014-02-13 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | X-Ray Structure and Mutagenesis Studies of the N-Isopropylammelide Isopropylaminohydrolase, Atzc Plos One, 1, 2015
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4CNR
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![BU of 4cnr by Molmil](/molmil-images/mine/4cnr) | Surface residue engineering of bovine carbonic anhydrase to an extreme halophilic enzyme for potential application in postcombustion CO2 capture | Descriptor: | CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Warden, A, Newman, J, Peat, T.S, Seabrook, S, Williams, M, Dojchinov, G, Haritos, V. | Deposit date: | 2014-01-24 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Rational Engineering of a Mesohalophilic Carbonic Anhydrase to an Extreme Halotolerant Biocatalyst. Nat.Commun., 6, 2015
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4CYY
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![BU of 4cyy by Molmil](/molmil-images/mine/4cyy) | The structure of vanin-1: defining the link between metabolic disease, oxidative stress and inflammation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PANTETHEINASE | Authors: | Boersma, Y.L, Newman, J, Adams, T.E, Sparrow, L, Cowieson, N, Lucent, D, Krippner, G, Bozaoglu, K, Peat, T.S. | Deposit date: | 2014-04-16 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | The Structure of Vanin-1: A Key Enzyme Linking Metabolic Disease and Inflammation Acta Crystallogr.,Sect.D, 70, 2014
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4CYG
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![BU of 4cyg by Molmil](/molmil-images/mine/4cyg) | The structure of vanin-1: defining the link between metabolic disease, oxidative stress and inflammation | Descriptor: | (2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Boersma, Y.L, Newman, J, Adams, T.E, Sparrow, L, Cowieson, N, Lucent, D, Krippner, G, Bozaoglu, K, Peat, T.S. | Deposit date: | 2014-04-11 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Structure of Vanin-1: A Key Enzyme Linking Metabolic Disease and Inflammation Acta Crystallogr.,Sect.D, 70, 2014
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4CYF
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![BU of 4cyf by Molmil](/molmil-images/mine/4cyf) | The structure of vanin-1: defining the link between metabolic disease, oxidative stress and inflammation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PANTETHEINASE | Authors: | Boersma, Y.L, Newman, J, Adams, T.E, Sparrow, L, Cowieson, N, Lucent, D, Krippner, G, Bozaoglu, K, Peat, T.S. | Deposit date: | 2014-04-11 | Release date: | 2014-12-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The Structure of Vanin-1: A Key Enzyme Linking Metabolic Disease and Inflammation Acta Crystallogr.,Sect.D, 70, 2014
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4CNW
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![BU of 4cnw by Molmil](/molmil-images/mine/4cnw) | Surface residue engineering of bovine carbonic anhydrase to an extreme halophilic enzyme for potential application in postcombustion CO2 capture | Descriptor: | CALCIUM ION, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Warden, A, Newman, J, Peat, T.S, Seabrook, S, Williams, M, Dojchinov, G, Haritos, V. | Deposit date: | 2014-01-25 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Rational Engineering of a Mesohalophilic Carbonic Anhydrase to an Extreme Halotolerant Biocatalyst. Nat.Commun., 6, 2015
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4BVS
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![BU of 4bvs by Molmil](/molmil-images/mine/4bvs) | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation. | Descriptor: | 1,3,5-triazine-2,4,6-triamine, CYANURIC ACID AMIDOHYDROLASE, MAGNESIUM ION | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | Deposit date: | 2013-06-28 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation. Mol.Microbiol., 88, 2013
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4BVT
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![BU of 4bvt by Molmil](/molmil-images/mine/4bvt) | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation | Descriptor: | BARBITURIC ACID, CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | Deposit date: | 2013-06-28 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation. Mol.Microbiol., 88, 2013
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4CP8
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![BU of 4cp8 by Molmil](/molmil-images/mine/4cp8) | Structure of the amidase domain of allophanate hydrolase from Pseudomonas sp strain ADP | Descriptor: | ALLOPHANATE HYDROLASE, MALONATE ION | Authors: | Balotra, S, Newman, J, French, N, French, L, Peat, T.S, Scott, C. | Deposit date: | 2014-02-03 | Release date: | 2014-11-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-Ray Structure of the Amidase Domain of Atzf, the Allophanate Hydrolase from the Cyanuric Acid-Mineralizing Multienzyme Complex. Appl.Environ.Microbiol., 81, 2015
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4CQD
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![BU of 4cqd by Molmil](/molmil-images/mine/4cqd) | The reaction mechanism of the N-isopropylammelide isopropylaminohydrolase AtzC: insights from structural and mutagenesis studies | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MALONATE ION, ... | Authors: | Balotra, S, Newman, J, French, N.G, Peat, T.S, Scott, C. | Deposit date: | 2014-02-13 | Release date: | 2015-03-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | X-Ray Structure and Mutagenesis Studies of the N-Isopropylammelide Isopropylaminohydrolase, Atzc Plos One, 1, 2015
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5TI8
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![BU of 5ti8 by Molmil](/molmil-images/mine/5ti8) | |