7RXO
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![BU of 7rxo by Molmil](/molmil-images/mine/7rxo) | Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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8BP6
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![BU of 8bp6 by Molmil](/molmil-images/mine/8bp6) | Structure of MHC-class I related molecule MR1 with bound M3Ade | Descriptor: | (1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde, Beta-2-microglobulin,Major histocompatibility complex class I-related gene protein | Authors: | Berloffa, G, Jakob, R.P, Maier, T. | Deposit date: | 2022-11-16 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The carbonyl nucleoside adduct M3Ade stabilizes MR1 and activates MR1-restricted self- and tumor-reactive T cells To Be Published
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7RWO
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![BU of 7rwo by Molmil](/molmil-images/mine/7rwo) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-20 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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8BRF
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4ZDB
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![BU of 4zdb by Molmil](/molmil-images/mine/4zdb) | Yeast enoyl-CoA isomerase (ScECI2) complexed with acetoacetyl-CoA | Descriptor: | 3,2-trans-enoyl-CoA isomerase, ACETOACETYL-COENZYME A, GLYCEROL, ... | Authors: | Onwukwe, G.U, Koski, M.K, Wierenga, R.K. | Deposit date: | 2015-04-17 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structures of yeast peroxisomal Delta (3), Delta (2)-enoyl-CoA isomerase complexed with acyl-CoA substrate analogues: the importance of hydrogen-bond networks for the reactivity of the catalytic base and the oxyanion hole. Acta Crystallogr.,Sect.D, 71, 2015
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6UFC
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8OMD
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![BU of 8omd by Molmil](/molmil-images/mine/8omd) | Crystal structure of mKHK in complex with compound-4 | Descriptor: | Ketohexokinase, compound | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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8OJO
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![BU of 8ojo by Molmil](/molmil-images/mine/8ojo) | Galectin-3 in complex with 2,6-Anhydro-5-S-(beta-D-galactopyranosyl)-5-thio-D-altritol | Descriptor: | 1-deoxy-alpha-D-mannopyranose, 1-thio-beta-D-galactopyranose, Galectin-3, ... | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | Deposit date: | 2023-03-24 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds. J.Med.Chem., 66, 2023
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8BUW
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6A8T
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![BU of 6a8t by Molmil](/molmil-images/mine/6a8t) | |
8OMF
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![BU of 8omf by Molmil](/molmil-images/mine/8omf) | Crystal structure of hKHK-C in complex with compound-4 | Descriptor: | Ketohexokinase, SULFATE ION, compound | Authors: | Ebenhoch, R, Pautsch, A. | Deposit date: | 2023-03-31 | Release date: | 2023-09-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol, 79, 2023
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6UFN
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7N1N
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![BU of 7n1n by Molmil](/molmil-images/mine/7n1n) | Prx in complex with ComR DNA-binding domain | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ComR, Prx | Authors: | Rutbeek, N.R, Prehna, G. | Deposit date: | 2021-05-27 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular mechanism of quorum sensing inhibition in Streptococcus by the phage protein paratox. J.Biol.Chem., 297, 2021
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7VNU
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7N3E
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![BU of 7n3e by Molmil](/molmil-images/mine/7n3e) | Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment C032 | Descriptor: | C032 Fab Heavy Chain, C032 Fab Light Chain | Authors: | Flyak, A.I, Bjorkman, P.J, Barnes, C.O. | Deposit date: | 2021-06-01 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Affinity maturation of SARS-CoV-2 neutralizing antibodies confers potency, breadth, and resilience to viral escape mutations. Immunity, 54, 2021
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8BTX
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![BU of 8btx by Molmil](/molmil-images/mine/8btx) | Structure of human Archease | Descriptor: | Protein archease | Authors: | Kopp, J, Gerber, J.L, Peschek, J. | Deposit date: | 2022-11-30 | Release date: | 2023-12-13 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural and mechanistic insights into activation of the human RNA ligase RTCB by Archease. Nat Commun, 15, 2024
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6UBN
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![BU of 6ubn by Molmil](/molmil-images/mine/6ubn) | Crystal structure of D678E GoxA bound to glycine | Descriptor: | MAGNESIUM ION, Quinoprotein glycine oxidase, SODIUM ION | Authors: | Yukl, E.T. | Deposit date: | 2019-09-12 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Kinetic and structural evidence that Asp-678 plays multiple roles in catalysis by the quinoprotein glycine oxidase. J.Biol.Chem., 294, 2019
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8OYK
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![BU of 8oyk by Molmil](/molmil-images/mine/8oyk) | Coiled-Coil Domain of Human STIL, L736E Mutant | Descriptor: | CHLORIDE ION, Isoform 2 of SCL-interrupting locus protein | Authors: | Martin, F.J.O, Shamir, M, Woolfson, D.N, Friedler, A. | Deposit date: | 2023-05-05 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Mechanism of STIL Coiled-Coil Domain Oligomerization. Int J Mol Sci, 24, 2023
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4ZI5
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![BU of 4zi5 by Molmil](/molmil-images/mine/4zi5) | Crystal Structure of Dienelactone Hydrolase-like Promiscuous Phospotriesterase P91 from Metagenomic Libraries | Descriptor: | CHLORIDE ION, MAGNESIUM ION, P91 | Authors: | Colin, P.-Y, Fischer, G, Hyvonen, M, Hollfelder, F. | Deposit date: | 2015-04-27 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Ultrahigh-throughput discovery of promiscuous enzymes by picodroplet functional metagenomics. Nat Commun, 6, 2015
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8BSY
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8OK6
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![BU of 8ok6 by Molmil](/molmil-images/mine/8ok6) | Variant Surface Glycoprotein VSG11 two monomers | Descriptor: | SULFATE ION, Variant surface glycoprotein, alpha-D-glucopyranose, ... | Authors: | Gkeka, A, Vlachou, E.P, Zeelen, J.P, Stebbins, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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8OYS
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![BU of 8oys by Molmil](/molmil-images/mine/8oys) | De novo designed TIM barrel fold TBF_24 | Descriptor: | CHLORIDE ION, De novo designed TIM-barrel | Authors: | Pacesa, M, Correia, B.E. | Deposit date: | 2023-05-05 | Release date: | 2023-10-18 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Computational design of soluble and functional membrane protein analogues. Nature, 631, 2024
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8BVI
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8OK7
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![BU of 8ok7 by Molmil](/molmil-images/mine/8ok7) | Variant Surface Glycoprotein VSG558 NTD | Descriptor: | Variant surface glycoprotein 558, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zeelen, J.P, Stebbins, C.E, van Straaten, M, Zhong, J. | Deposit date: | 2023-03-27 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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7N3G
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![BU of 7n3g by Molmil](/molmil-images/mine/7n3g) | Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment C098 | Descriptor: | C098 Fab Heavy Chain, C098 Fab Light Chain | Authors: | Flyak, A.I, Bjorkman, P.J, Barnes, C.O. | Deposit date: | 2021-06-01 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Affinity maturation of SARS-CoV-2 neutralizing antibodies confers potency, breadth, and resilience to viral escape mutations. Immunity, 54, 2021
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