6Q9U
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![BU of 6q9u by Molmil](/molmil-images/mine/6q9u) | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2018-12-18 | Release date: | 2019-05-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. Chemmedchem, 14, 2019
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6WFK
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![BU of 6wfk by Molmil](/molmil-images/mine/6wfk) | Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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6Q2J
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![BU of 6q2j by Molmil](/molmil-images/mine/6q2j) | Cryo-EM structure of extracellular dimeric complex of RET/GFRAL/GDF15 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha-like, ... | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | Deposit date: | 2019-08-08 | Release date: | 2019-10-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands. Elife, 8, 2019
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2XE0
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![BU of 2xe0 by Molmil](/molmil-images/mine/2xe0) | Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus | Descriptor: | 24MER DNA, ACETATE ION, I-CREI V2V3 VARIANT, ... | Authors: | Munoz, I.G, Prieto, J, Subramanian, S, Coloma, J, Redondo, P, Villate, M, Merino, N, Marenchino, M, D'Abramo, M, Gervasio, F.L, Grizot, S, Daboussi, F, Smith, J, Chion-Sotine, I, Paques, F, Duchateau, P, Alibes, A, Stricher, F, Serrano, L, Blanco, F.J, Montoya, G. | Deposit date: | 2010-05-10 | Release date: | 2010-09-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Molecular Basis of Engineered Meganuclease Targeting of the Endogenous Human Rag1 Locus Nucleic Acids Res., 39, 2011
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6Q9O
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![BU of 6q9o by Molmil](/molmil-images/mine/6q9o) | |
6Q9Q
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![BU of 6q9q by Molmil](/molmil-images/mine/6q9q) | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ... | Authors: | Kallen, J. | Deposit date: | 2018-12-18 | Release date: | 2019-05-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. Chemmedchem, 14, 2019
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8P8K
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![BU of 8p8k by Molmil](/molmil-images/mine/8p8k) | Acyl-ACP thioesterase from Lemna paucicostata in complex with a thiazolopyridine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine, Acyl-ACP thioesterase | Authors: | Freigang, J. | Deposit date: | 2023-06-01 | Release date: | 2023-09-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Study in Scaffold Hopping: Discovery and Optimization of Thiazolopyridines as Potent Herbicides That Inhibit Acyl-ACP Thioesterase. J.Agric.Food Chem., 71, 2023
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5Y2F
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![BU of 5y2f by Molmil](/molmil-images/mine/5y2f) | Human SIRT6 in complex with allosteric activator MDL-801 | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, 9-mer peptide QTARKSTGG, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhang, J, Huang, Z, Song, K. | Deposit date: | 2017-07-25 | Release date: | 2018-11-07 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Identification of a cellularly active SIRT6 allosteric activator. Nat. Chem. Biol., 14, 2018
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8C89
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![BU of 8c89 by Molmil](/molmil-images/mine/8c89) | SARS-CoV-2 spike in complex with the 17T2 neutralizing antibody Fab fragment (local refinement of RBD and Fab) | Descriptor: | 17T2 Fab heavy chain, 17T2 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Modrego, A, Carlero, D, Bueno-Carrasco, M.T, Santiago, C, Carolis, C, Arranz, R, Blanco, J, Magri, G. | Deposit date: | 2023-01-19 | Release date: | 2024-01-10 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (4.41 Å) | Cite: | A monoclonal antibody targeting a large surface of the receptor binding motif shows pan-neutralizing SARS-CoV-2 activity. Nat Commun, 15, 2024
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5NXM
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![BU of 5nxm by Molmil](/molmil-images/mine/5nxm) | Carbonic Anhydrase II Inhibitor RA1 | Descriptor: | 8-methoxy-2-oxidanylidene-~{N}-(4-sulfamoylphenyl)chromene-3-carboxamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-10 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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4YYB
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![BU of 4yyb by Molmil](/molmil-images/mine/4yyb) | The structure of hemagglutinin from a H6N1 influenza virus (A/Taiwan/2/2013) in complex with human receptor analog 6'SLNLN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HA1, HA2, ... | Authors: | Wang, F, Qi, J, Bi, Y, Zhang, W, Wang, M, Wang, M, Liu, J, Yan, J, Shi, Y, Gao, G.F. | Deposit date: | 2015-03-23 | Release date: | 2016-04-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.609 Å) | Cite: | Structure of hemagglutinin from a H6N1 influenza virus (A/Taiwan/2/2013) at 2.6 Angstroms resolution To Be Published
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6Q2S
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![BU of 6q2s by Molmil](/molmil-images/mine/6q2s) | Cryo-EM structure of RET/GFRa3/ARTN extracellular complex. The 3D refinement was applied with C2 symmetry. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha-3, ... | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | Deposit date: | 2019-08-08 | Release date: | 2019-10-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands. Elife, 8, 2019
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5JRC
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5NXI
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![BU of 5nxi by Molmil](/molmil-images/mine/5nxi) | Carbonic Anhydrase II Inhibitor RA2 | Descriptor: | 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-10 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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6Q9W
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![BU of 6q9w by Molmil](/molmil-images/mine/6q9w) | X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | Descriptor: | (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Protein Mdm4, ... | Authors: | Kallen, J. | Deposit date: | 2018-12-18 | Release date: | 2019-05-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. Chemmedchem, 14, 2019
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5NXO
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![BU of 5nxo by Molmil](/molmil-images/mine/5nxo) | Carbonic Anhydrase II Inhibitor RA6 | Descriptor: | 4-[(4-nitrophenyl)methyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-10 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NXV
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![BU of 5nxv by Molmil](/molmil-images/mine/5nxv) | Carbonic Anhydrase II Inhibitor RA8 | Descriptor: | 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-11 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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5NY3
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![BU of 5ny3 by Molmil](/molmil-images/mine/5ny3) | Carbonic Anhydrase II Inhibitor RA11 | Descriptor: | 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J. | Deposit date: | 2017-05-11 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem, 19, 2018
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6WF3
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![BU of 6wf3 by Molmil](/molmil-images/mine/6wf3) | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | Descriptor: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.291 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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4Z8T
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![BU of 4z8t by Molmil](/molmil-images/mine/4z8t) | CRYSTAL STRUCTURE OF AvrRxo1-ORF1:AvrRxo1-ORF2 WITH SULPHATE IONS | Descriptor: | ACETATE ION, AvrRxo1-ORF1, AvrRxo1-ORF2, ... | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | Deposit date: | 2015-04-09 | Release date: | 2015-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2. Structure, 23, 2015
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6WFN
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![BU of 6wfn by Molmil](/molmil-images/mine/6wfn) | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | Descriptor: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | Authors: | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | Deposit date: | 2020-04-03 | Release date: | 2020-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library. Acs Med.Chem.Lett., 11, 2020
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4Z8V
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![BU of 4z8v by Molmil](/molmil-images/mine/4z8v) | CRYSTAL STRUCTURE OF AVRRXO1-ORF1:-ORF2 COMPLEX, NATIVE. | Descriptor: | AvrRxo1-ORF1, AvrRxo1-ORF2, PHOSPHATE ION | Authors: | Han, Q, Zhou, C, Wu, S, Liu, Y, Yang, Z, Miao, J, Triplett, L, Cheng, Q, Tokuhisa, J, Deblais, L, Robinson, H, Leach, J.E, Li, J, Zhao, B. | Deposit date: | 2015-04-09 | Release date: | 2015-09-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Xanthomonas AvrRxo1-ORF1, a Type III Effector with a Polynucleotide Kinase Domain, and Its Interactor AvrRxo1-ORF2. Structure, 23, 2015
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7C23
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![BU of 7c23 by Molmil](/molmil-images/mine/7c23) | Crystal structure of CrmE10, a SGNH-hydrolase family esterase | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | Authors: | Li, Z, Li, J. | Deposit date: | 2020-05-07 | Release date: | 2020-05-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided protein engineering increases enzymatic activities of the SGNH family esterases. Biotechnol Biofuels, 13, 2020
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6Q2O
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![BU of 6q2o by Molmil](/molmil-images/mine/6q2o) | Cryo-EM structure of RET/GFRa2/NRTN extracellular complex. The 3D refinement was applied with C2 symmetry. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GDNF family receptor alpha-2, ... | Authors: | Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C. | Deposit date: | 2019-08-08 | Release date: | 2019-10-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands. Elife, 8, 2019
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8UPT
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![BU of 8upt by Molmil](/molmil-images/mine/8upt) | Candidatus Methanomethylophilus alvus tRNAPyl in A-site of ribosome | Descriptor: | RNA (71-MER) | Authors: | Krahn, N, Zhang, J, Melnikov, S.V, Tharp, J.M, Villa, A, Patel, A, Howard, R.J, Gabir, H, Patel, T.R, Stetefeld, J, Puglisi, J, Soll, D. | Deposit date: | 2023-10-23 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | tRNA shape is an identity element for an archaeal pyrrolysyl-tRNA synthetase from the human gut. Nucleic Acids Res., 52, 2024
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