3VQQ
 
 | | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-29 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQE
 | | HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | | Descriptor: | CADMIUM ION, CHLORIDE ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ9
 | | HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine | | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, POL polyprotein | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQP
 | | HIV-1 IN core domain in complex with 2,3-dihydro-1,4-benzodioxin-5-ylmethanol | | Descriptor: | 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-29 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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5HWE
 | | high resolution structure of barbiturase | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, MAGNESIUM ION, ... | | Authors: | Peat, T.S, Scott, C. | | Deposit date: | 2016-01-29 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 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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6MAJ
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide, BRD1 protein, GLYCEROL, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.139 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6MAK
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | ACETYL COENZYME *A, BRD1 protein, Histone acetyltransferase KAT7, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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3QBC
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7TZJ
 | | SARS CoV-2 PLpro in complex with inhibitor 3k | | Descriptor: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ... | | Authors: | Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D. | | Deposit date: | 2022-02-15 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Front Chem, 10, 2022
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4AD6
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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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8VEK
 | | IsPETase - ACC mutant | | Descriptor: | GLYCEROL, Poly(ethylene terephthalate) hydrolase, SULFATE ION | | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | | Deposit date: | 2023-12-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
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8VE9
 | | IsPETase - ACCCETN mutant - CombiPETase | | Descriptor: | CHLORIDE ION, GLYCEROL, Poly(ethylene terephthalate) hydrolase | | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | | Deposit date: | 2023-12-18 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
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8VEM
 | | IsPETase - ACCE mutant | | Descriptor: | Poly(ethylene terephthalate) hydrolase, SULFATE ION | | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | | Deposit date: | 2023-12-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
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8VEL
 | | IsPETase - ACCCC mutant | | Descriptor: | Poly(ethylene terephthalate) hydrolase, SULFATE ION | | Authors: | Joho, Y, Royan, S, Newton, S, Caputo, A.T, Ardevol Grau, A, Jackson, C. | | Deposit date: | 2023-12-19 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.624 Å) | | Cite: | Enhancing PET Degrading Enzymes: A Combinatory Approach.
Chembiochem, 25, 2024
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7K4O
 | | Tannin acyl hydrolase from Aspergillus niger | | Descriptor: | 2-[2-(2-ethoxyethoxy)ethoxy]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ren, B. | | Deposit date: | 2020-09-15 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of fungal tannase from Aspergillus niger.
Acta Crystallogr D Struct Biol, 77, 2021
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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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7RGA
 | | Crystal structure of nanoCLAMP3:VHH in complex with MTX | | Descriptor: | METHOTREXATE, SODIUM ION, nano CLostridial Antibody Mimetic Protein 3 VHH | | Authors: | Guo, Z, Alexandrov, K. | | Deposit date: | 2021-07-14 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
Nat Commun, 12, 2021
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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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1FMD
 | | THE STRUCTURE AND ANTIGENICITY OF A TYPE C FOOT-AND-MOUTH DISEASE VIRUS | | Descriptor: | FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP1), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP2), FOOT-AND-MOUTH DISEASE VIRUS (SUBUNIT VP3), ... | | Authors: | Lea, S, Fry, E, Stuart, D. | | Deposit date: | 1994-02-10 | | Release date: | 1994-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The structure and antigenicity of a type C foot-and-mouth disease virus.
Structure, 2, 1994
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4XG1
 | | Psychromonas ingrahamii diaminopimelate decarboxylase with LLP | | Descriptor: | (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid, Diaminopimelate decarboxylase, POTASSIUM ION, ... | | Authors: | Peverelli, M.G, Wubben, J.M, Panjikar, S, Perugini, M.A. | | Deposit date: | 2014-12-30 | | Release date: | 2016-03-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Expression to crystallization of diaminopimelate decarboxylase from the psychrophile Psychromonas ingrahamii
To Be Published
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4WOL
 | | Crystal Structure of the DAP12 transmembrane domain in lipidic cubic phase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, POTASSIUM ION, TYRO protein tyrosine kinase-binding protein | | Authors: | Call, M.J, Call, M.E, Knoblich, K. | | Deposit date: | 2014-10-16 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Transmembrane Complexes of DAP12 Crystallized in Lipid Membranes Provide Insights into Control of Oligomerization in Immunoreceptor Assembly.
Cell Rep, 11, 2015
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4WO1
 | | Crystal structure of the DAP12 transmembrane domain in lipid cubic phase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, TYRO protein tyrosine kinase-binding protein | | Authors: | Call, M.J, Call, M.E, Knoblich, K. | | Deposit date: | 2014-10-15 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Transmembrane Complexes of DAP12 Crystallized in Lipid Membranes Provide Insights into Control of Oligomerization in Immunoreceptor Assembly.
Cell Rep, 11, 2015
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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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4OVL
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 1,2-ETHANEDIOL, 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-21 | | Release date: | 2014-03-05 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV integrase for compounds that bind--a SAMPL challenge.
J. Comput. Aided Mol. Des., 28, 2014
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