7YKD
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![BU of 7ykd by Molmil](/molmil-images/mine/7ykd) | Cryo-EM structure of the human chemerin receptor 1 complex with the C-terminal nonapeptide of chemerin | Descriptor: | CHOLESTEROL, Chemerin-like receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Chen, G, Liao, Q, Ye, R.D, Wang, J. | Deposit date: | 2022-07-22 | Release date: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.81 Å) | Cite: | Cryo-EM structure of the human chemerin receptor 1-Gi protein complex bound to the C-terminal nonapeptide of chemerin. Proc.Natl.Acad.Sci.USA, 120, 2023
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8OTL
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![BU of 8otl by Molmil](/molmil-images/mine/8otl) | structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol | Descriptor: | 1,2-ETHANEDIOL, 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol, ACETATE ION, ... | Authors: | Tamhaev, R, Maveyraud, L, Chebaiki, M, Lherbet, C, Mourey, L. | Deposit date: | 2023-04-21 | Release date: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | Exploring the plasticity of the InhA substrate-binding site using new diaryl ether inhibitors. Bioorg.Chem., 143, 2023
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8P37
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![BU of 8p37 by Molmil](/molmil-images/mine/8p37) | Structure a catalytically inactive mutant of the IMP dehydrogenase related protein GUAB3 from Synechocystis PCC 6803 | Descriptor: | IMP dehydrogenase subunit, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, XANTHOSINE-5'-MONOPHOSPHATE | Authors: | Hernandez-Gomez, A, Fernandez-Justel, D, Buey, R.M. | Deposit date: | 2023-05-17 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.219 Å) | Cite: | GuaB3, an overlooked enzyme in cyanobacteria's toolbox that sheds light on IMP dehydrogenase evolution. Structure, 31, 2023
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8Q68
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![BU of 8q68 by Molmil](/molmil-images/mine/8q68) | Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143 | Descriptor: | Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | Authors: | Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L. | Deposit date: | 2023-08-11 | Release date: | 2023-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models. Mol.Cancer Ther., 23, 2024
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8QN5
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![BU of 8qn5 by Molmil](/molmil-images/mine/8qn5) | M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form) | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, AMMONIUM ION, CITRATE ANION, ... | Authors: | Mori, M, Villa, S, Meneghetti, M, Bellinzoni, M. | Deposit date: | 2023-09-25 | Release date: | 2023-11-15 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.544 Å) | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery. Pharmaceuticals, 16, 2023
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8PE9
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![BU of 8pe9 by Molmil](/molmil-images/mine/8pe9) | Complex between DDR1 DS-like domain and PRTH-101 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Liu, J, Chiang, H, Xiong, W, Laurent, V, Griffiths, S.C, Duelfer, J, Deng, H, Sun, X, Yin, Y.W, Li, W, Audoly, L.P, An, Z, Schuerpf, T, Li, R, Zhang, N. | Deposit date: | 2023-06-13 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.152 Å) | Cite: | A highly selective humanized DDR1 mAb reverses immune exclusion by disrupting collagen fiber alignment in breast cancer. J Immunother Cancer, 11, 2023
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8QC4
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![BU of 8qc4 by Molmil](/molmil-images/mine/8qc4) | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-carboxyphenyl)furan-2-carboxylic acid | Descriptor: | 5-(3-carboxyphenyl)furan-2-carboxylic acid, GLYCEROL, SULFATE ION, ... | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | Deposit date: | 2023-08-25 | Release date: | 2023-11-15 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.578 Å) | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery. Pharmaceuticals, 16, 2023
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7FO8
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![BU of 7fo8 by Molmil](/molmil-images/mine/7fo8) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07H06 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N-[(1E)-2-(hydroxyamino)-2-oxoethylidene]benzamide, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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8P5R
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![BU of 8p5r by Molmil](/molmil-images/mine/8p5r) | Crystal structure of full-length, homohexameric 2-oxoglutarate dehydrogenase KGD from Mycobacterium smegmatis in complex with GarA | Descriptor: | CALCIUM ION, Glycogen accumulation regulator GarA, MAGNESIUM ION, ... | Authors: | Wagner, T, Mechaly, A.M, Alzari, P.M, Bellinzoni, M. | Deposit date: | 2023-05-24 | Release date: | 2023-08-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (4.562 Å) | Cite: | High resolution cryo-EM and crystallographic snapshots of the actinobacterial two-in-one 2-oxoglutarate dehydrogenase. Nat Commun, 14, 2023
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8OTM
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![BU of 8otm by Molmil](/molmil-images/mine/8otm) | structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide, ACETATE ION, ... | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | Deposit date: | 2023-04-21 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA. Eur.J.Med.Chem., 259, 2023
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8OTN
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![BU of 8otn by Molmil](/molmil-images/mine/8otn) | structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one | Descriptor: | 4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Chebaiki, M, Maveyraud, L, Tamhaev, R, Lherbet, C, Mourey, L. | Deposit date: | 2023-04-21 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA. Eur.J.Med.Chem., 259, 2023
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8SMU
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![BU of 8smu by Molmil](/molmil-images/mine/8smu) | Integral fusion of the HtaA CR2 domain from Corynebacterium diphtheriae within EGFP | Descriptor: | CHLORIDE ION, GLYCEROL, HtaACR2 integral fusion within enhanced green fluorescent protein, ... | Authors: | Mahoney, B.J, Cascio, D, Clubb, R.T. | Deposit date: | 2023-04-26 | Release date: | 2023-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Development and atomic structure of a new fluorescence-based sensor to probe heme transfer in bacterial pathogens. J.Inorg.Biochem., 249, 2023
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6JYR
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6KRT
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![BU of 6krt by Molmil](/molmil-images/mine/6krt) | monodehydroascorbate reductase, MDHAR, from Antarctic hairgrass Deschampsia antarctica | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, monodehydroascorbate reductase | Authors: | Park, A.K, Do, H, Lee, J.H, Kim, H, Choi, W, Kim, I.S, Kim, H.W. | Deposit date: | 2019-08-22 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | monodehydroascorbate reductase, MDHAR, from Antarctic hairgrass Deschampsia antarctica To Be Published
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6KOF
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![BU of 6kof by Molmil](/molmil-images/mine/6kof) | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47 | Descriptor: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Peng, Y.H, Wu, S.Y. | Deposit date: | 2019-08-09 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.263 Å) | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J.Med.Chem., 63, 2020
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6KVP
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![BU of 6kvp by Molmil](/molmil-images/mine/6kvp) | S. aureus FtsZ in complex with 3-(1-(5-bromo-4-(4-(trifluoromethyl)phenyl)oxazol-2-yl)ethoxy)-2,6-difluorobenzamide (compound 2) | Descriptor: | 3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide, CALCIUM ION, Cell division protein FtsZ, ... | Authors: | Ferrer-Gonzalez, E, Fujita, J, Yoshizawa, T, Nelson, J.M, Pilch, A.J, Hillman, E, Ozawa, M, Kuroda, N, Parhi, A.K, LaVoie, E.J, Matsumura, H, Pilch, D.S. | Deposit date: | 2019-09-05 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Guided Design of a Fluorescent Probe for the Visualization of FtsZ in Clinically Important Gram-Positive and Gram-Negative Bacterial Pathogens. Sci Rep, 9, 2019
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6L5U
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6L7J
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![BU of 6l7j by Molmil](/molmil-images/mine/6l7j) | Quinolone synthase (QNS) from Aegle marmelos Correa., complexed with Coenzyme A | Descriptor: | COENZYME A, Type III polyketide synthase | Authors: | Mallika, V, Abhinav, K.V, Frandsen, K.E.H, Soniya, E.V. | Deposit date: | 2019-11-01 | Release date: | 2020-11-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and mechanistic insights into Quinolone Synthase to address its functional promiscuity Commun Biol, 2024
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6L1L
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8JJS
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![BU of 8jjs by Molmil](/molmil-images/mine/8jjs) | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP10343 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAA-ILE-SAR-SAR-7T2-SAR-IAE-LEU-MEA-MLE-7TK, ... | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | Deposit date: | 2023-05-31 | Release date: | 2023-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.534 Å) | Cite: | Development of Orally Bioavailable Peptides Targeting an Intracellular Protein: From a Hit to a Clinical KRAS Inhibitor. J.Am.Chem.Soc., 145, 2023
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5NJX
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![BU of 5njx by Molmil](/molmil-images/mine/5njx) | Human FKBP51 protein in complex with C-terminal peptide of Human HSP 90-alpha | Descriptor: | HSP90AA1 protein, Peptidyl-prolyl cis-trans isomerase FKBP5, SULFATE ION | Authors: | Kumar, R, Moche, M, Winblad, B, Pavlov, P. | Deposit date: | 2017-03-30 | Release date: | 2017-11-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51. Sci Rep, 7, 2017
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8SNP
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![BU of 8snp by Molmil](/molmil-images/mine/8snp) | Crystal structure of mouse Netrin-1 in complex with samarium ions | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Heide, F, Legare, S, Stetefeld, J. | Deposit date: | 2023-04-27 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Investigating the structural and functional roles of calcium binding in Netrin-1 To Be Published
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4QFU
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![BU of 4qfu by Molmil](/molmil-images/mine/4qfu) | |
4V6P
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![BU of 4v6p by Molmil](/molmil-images/mine/4v6p) | Structural characterization of mRNA-tRNA translocation intermediates (class 4b of the six classes) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Agirrezabala, X, Liao, H, Schreiner, E, Fu, J, Ortiz-Meoz, R.F, Schulten, K, Green, R, Frank, J. | Deposit date: | 2011-12-08 | Release date: | 2014-07-09 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (13.5 Å) | Cite: | Structural characterization of mRNA-tRNA translocation intermediates. Proc.Natl.Acad.Sci.USA, 109, 2012
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4W7N
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![BU of 4w7n by Molmil](/molmil-images/mine/4w7n) | |