1RG2
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![BU of 1rg2 by Molmil](/molmil-images/mine/1rg2) | Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTA | Descriptor: | 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL, 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL, 5'-D(*AP*GP*TP*A)-3', ... | Authors: | Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G. | Deposit date: | 2003-11-11 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes. J.Med.Chem., 47, 2004
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1RG1
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![BU of 1rg1 by Molmil](/molmil-images/mine/1rg1) | Crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTT | Descriptor: | 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL, 5'-D(*AP*GP*TP*T)-3', SPERMINE, ... | Authors: | Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G. | Deposit date: | 2003-11-10 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes. J.Med.Chem., 47, 2004
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7NWR
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![BU of 7nwr by Molmil](/molmil-images/mine/7nwr) | Structure of BT1526, a myo-inositol-1-phosphate synthase | Descriptor: | Inositol-3-phosphate synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION | Authors: | Basle, A, Tang, G, Marles-Wright, J, Campopiano, D. | Deposit date: | 2021-03-17 | Release date: | 2022-03-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Characterization of inositol lipid metabolism in gut-associated Bacteroidetes. Nat Microbiol, 7, 2022
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1RGU
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![BU of 1rgu by Molmil](/molmil-images/mine/1rgu) | The crystal structure of human Tyrosyl-DNA Phosphodiesterase complexed with vanadate, octopamine, and tetranucleotide AGTG | Descriptor: | 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL, 5'-D(*AP*GP*TP*G)-3', SPERMINE, ... | Authors: | Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G. | Deposit date: | 2003-11-13 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Explorations of peptide and oligonucleotide binding sites of tyrosyl-DNA phosphodiesterase using vanadate complexes. J.Med.Chem., 47, 2004
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7NZY
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![BU of 7nzy by Molmil](/molmil-images/mine/7nzy) | Crystal structure of human Casein Kinase I delta in complex with CGS-15943 | Descriptor: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine, Casein kinase I isoform delta, MALONATE ION, ... | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2021-03-24 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Phenotypic Discovery of Triazolo[1,5- c ]quinazolines as a First-In-Class Bone Morphogenetic Protein Amplifier Chemotype. J.Med.Chem., 65, 2022
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2M84
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![BU of 2m84 by Molmil](/molmil-images/mine/2m84) | Structure of 2'F-RNA/2'F-ANA chimeric duplex | Descriptor: | 2'F-RNA/2'F-ANA CHIMERIC DUPLEX | Authors: | Martin-Pintado, N, Deleavey, G, Portella, G, Campos, R, Orozco, M, Damha, M, Gonzalez, C. | Deposit date: | 2013-05-07 | Release date: | 2013-11-27 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Backbone FCHO Hydrogen Bonds in 2'F-Substituted Nucleic Acids. Angew.Chem.Int.Ed.Engl., 52, 2013
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8JQP
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![BU of 8jqp by Molmil](/molmil-images/mine/8jqp) | Protocatecuate hydroxylase from Xylophilus ampelinus complexed with 3,4-dihydroxybenzoate | Descriptor: | 3,4-DIHYDROXYBENZOIC ACID, 4-hydroxybenzoate 3-monooxygenase (NAD(P)H), CALCIUM ION, ... | Authors: | Fukushima, R, Katsuki, N, Fushinobu, S, Takaya, N. | Deposit date: | 2023-06-14 | Release date: | 2023-12-06 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Protocatechuate hydroxylase is a novel group A flavoprotein monooxygenase with a unique substrate recognition mechanism. J.Biol.Chem., 300, 2023
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8JQO
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![BU of 8jqo by Molmil](/molmil-images/mine/8jqo) | Protocatecuate hydroxylase from Xylophilus ampelinus complexed with imidazole | Descriptor: | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H), CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fukushima, R, Katsuki, N, Fushinobu, S, Takaya, N. | Deposit date: | 2023-06-14 | Release date: | 2023-12-06 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Protocatechuate hydroxylase is a novel group A flavoprotein monooxygenase with a unique substrate recognition mechanism. J.Biol.Chem., 300, 2023
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8JQQ
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![BU of 8jqq by Molmil](/molmil-images/mine/8jqq) | Protocatecuate hydroxylase from Xylophilus ampelinus C347T mutant | Descriptor: | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H), CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fukushima, R, Katsuki, N, Fushinobu, S, Takaya, N. | Deposit date: | 2023-06-14 | Release date: | 2023-12-06 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Protocatechuate hydroxylase is a novel group A flavoprotein monooxygenase with a unique substrate recognition mechanism. J.Biol.Chem., 300, 2023
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2JHD
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![BU of 2jhd by Molmil](/molmil-images/mine/2jhd) | Crystal structure of Toxoplasma gondii micronemal protein 1 bound to 3'-sialyl-N-acetyllactosamine | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Blumenschein, T.M.A, Friedrich, N, Childs, R.A, Saouros, S, Carpenter, E.P, Campanero-Rhodes, M.A, Simpson, P, Koutroukides, T, Blackman, M.J, Feizi, T, Soldati-Favre, D, Matthews, S. | Deposit date: | 2007-02-21 | Release date: | 2007-05-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Atomic Resolution Insight Into Host Cell Recognition by Toxoplasma Gondii. Embo J., 26, 2007
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2JH7
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![BU of 2jh7 by Molmil](/molmil-images/mine/2jh7) | Crystal structure of Toxoplasma gondii micronemal protein 1 bound to 6'-sialyl-N-acetyllactosamine | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Blumenschein, T.M.A, Friedrich, N, Childs, R.A, Saouros, S, Carpenter, E.P, Campanero-Rhodes, M.A, Simpson, P, Koutroukides, T, Blackman, M.J, Feizi, T, Soldati-Favre, D, Matthews, S. | Deposit date: | 2007-02-20 | Release date: | 2007-05-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Atomic Resolution Insight Into Host Cell Recognition by Toxoplasma Gondii. Embo J., 26, 2007
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8FB0
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![BU of 8fb0 by Molmil](/molmil-images/mine/8fb0) | H64Q Myoglobin in complex with acetamide | Descriptor: | ACETAMIDE, GLYCEROL, Myoglobin, ... | Authors: | Powell, S.M, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2022-11-29 | Release date: | 2023-06-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Interactions of metronidazole and chloramphenicol with myoglobin: Crystal structure of a Mb-acetamide product. J Porphyr Phthalocyanines, 27, 2023
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2JH1
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![BU of 2jh1 by Molmil](/molmil-images/mine/2jh1) | Crystal structure of Toxoplasma gondii micronemal protein 1 | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Blumenschein, T.M.A, Friedrich, N, Childs, R.A, Saouros, S, Carpenter, E.P, Campanero-Rhodes, M.A, Simpson, P, Koutroukides, T, Blackman, M.J, Feizi, T, Soldati-Favre, D, Matthews, S. | Deposit date: | 2007-02-19 | Release date: | 2007-05-22 | Last modified: | 2019-01-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Atomic Resolution Insight Into Host Cell Recognition by Toxoplasma Gondii. Embo J., 26, 2007
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6VO7
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![BU of 6vo7 by Molmil](/molmil-images/mine/6vo7) | |
6U80
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![BU of 6u80 by Molmil](/molmil-images/mine/6u80) | |
1LV9
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![BU of 1lv9 by Molmil](/molmil-images/mine/1lv9) | CXCR3 Binding Chemokine IP-10/CXCL10 | Descriptor: | Small inducible cytokine B10 | Authors: | Booth, V, Keizer, D.W, Kamphuis, M.B, Clark-Lewis, I, Sykes, B.D. | Deposit date: | 2002-05-27 | Release date: | 2002-09-18 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | The CXCR3 binding chemokine IP-10/CXCL10: structure and receptor interactions. Biochemistry, 41, 2002
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2MQK
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![BU of 2mqk by Molmil](/molmil-images/mine/2mqk) | |
8AKI
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![BU of 8aki by Molmil](/molmil-images/mine/8aki) | Acyl-enzyme complex of ampicillin bound to deacylation mutant KPC-2 (E166Q) | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, ... | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | Deposit date: | 2022-07-29 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase. J.Am.Chem.Soc., 145, 2023
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8GEK
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![BU of 8gek by Molmil](/molmil-images/mine/8gek) | Dihydrodipicolinate synthase with pyruvate from Candidatus Liberibacter solanacearum | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase | Authors: | Gilkes, J.M, Frampton, R.A, Board, A, Sheen, C.R, Smith, G.R, Dobson, R.C.J. | Deposit date: | 2023-03-06 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Dihydrodipicolinate synthase with pyruvate from the plant pathogen, Candidatus Liberibacter solanacearum To Be Published
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6RNA
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![BU of 6rna by Molmil](/molmil-images/mine/6rna) | RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol | Descriptor: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2 | Authors: | Convery, M.A, Haile, P.A. | Deposit date: | 2019-05-08 | Release date: | 2019-07-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases. J.Med.Chem., 62, 2019
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6WUP
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![BU of 6wup by Molmil](/molmil-images/mine/6wup) | |
1O7B
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![BU of 1o7b by Molmil](/molmil-images/mine/1o7b) | Refined solution structure of the human TSG-6 Link module | Descriptor: | TUMOR NECROSIS FACTOR-INDUCIBLE PROTEIN TSG-6 | Authors: | Blundell, C.D, Teriete, P, Kahmann, J.D, Pickford, A.R, Campbell, I.D, Day, A.J. | Deposit date: | 2002-10-29 | Release date: | 2003-10-23 | Last modified: | 2018-01-24 | Method: | SOLUTION NMR | Cite: | The link module from ovulation- and inflammation-associated protein TSG-6 changes conformation on hyaluronan binding. J. Biol. Chem., 278, 2003
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6WGM
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![BU of 6wgm by Molmil](/molmil-images/mine/6wgm) | Crystal structure of a marine metagenome TRAP solute binding protein specific for pyroglutamate (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, scf7180008839099) in complex with co-purified pyroglutamate | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | Authors: | Fedorov, E, Vetting, M.W, Hogle, S.L, Dupont, C.L, Almo, S.C, Ghosh, A. | Deposit date: | 2020-04-05 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of a marine metagenome TRAP solute binding protein specific for aromatic acid ligands (Sorcerer II Global Ocean Sampling Expedition, unidentified microbe, GOS_140), in complex with co-purified pyroglutamate To Be Published
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1NOP
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![BU of 1nop by Molmil](/molmil-images/mine/1nop) | Crystal structure of human tyrosyl-DNA phosphodiesterase (Tdp1) in complex with vanadate, DNA and a human topoisomerase I-derived peptide | Descriptor: | 5'-D(*AP*GP*AP*GP*TP*T)-3', VANADATE ION, topoisomerase I-derived peptide, ... | Authors: | Davies, D.R, Interthal, H, Champoux, J.J, Hol, W.G.J. | Deposit date: | 2003-01-16 | Release date: | 2003-03-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a transition state mimic for Tdp1 assembled from vanadate, DNA, and a topoisomerase I-derived peptide Chem.Biol., 10, 2003
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8ORV
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![BU of 8orv by Molmil](/molmil-images/mine/8orv) | Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203 | Descriptor: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one, MPXVgp165 | Authors: | Duchoslav, V, Klima, M, Boura, E. | Deposit date: | 2023-04-17 | Release date: | 2023-12-20 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fluorinated cGAMP analogs, which act as STING agonists and are not cleavable by poxins: Structural basis of their function. Structure, 32, 2024
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