6U4T
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![BU of 6u4t by Molmil](/molmil-images/mine/6u4t) | Carbonic anhydrase 9 in complex with SB4197 | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-08-26 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.356 Å) | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem., 63, 2020
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8BJ0
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![BU of 8bj0 by Molmil](/molmil-images/mine/8bj0) | Crystal structure of Scribble PDZ1 with PTHR | Descriptor: | CHLORIDE ION, Parathyroid hormone/parathyroid hormone-related peptide receptor, Protein scribble homolog | Authors: | Stewart, B.Z, Kvansakul, M. | Deposit date: | 2022-11-03 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of Scribble PDZ1 with human papillomavirus strain 16 E6 peptide To Be Published
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7NOV
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![BU of 7nov by Molmil](/molmil-images/mine/7nov) | Crystal structure of Mycobacterium tuberculosis ArgF in complex with (4-methyl-3-nitrophenyl)boronic acid. | Descriptor: | (4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron, Ornithine carbamoyltransferase, PHOSPHATE ION | Authors: | Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J, 19, 2021
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8P9R
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![BU of 8p9r by Molmil](/molmil-images/mine/8p9r) | Structure of the periplasmic domain of ExbD from E. coli in complex with TonB | Descriptor: | Biopolymer transport protein ExbD, Protein TonB | Authors: | Zinke, M, Mechaly, A, Lejeune, M, Haouz, A, Izadi-Pruneyre, N. | Deposit date: | 2023-06-06 | Release date: | 2023-09-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Ton motor conformational switch and peptidoglycan role in bacterial nutrient uptake. Nat Commun, 15, 2024
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8BQ3
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![BU of 8bq3 by Molmil](/molmil-images/mine/8bq3) | |
7NLF
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![BU of 7nlf by Molmil](/molmil-images/mine/7nlf) | Crystal structure of Mycobacterium tuberculosis ArgB in apo form. | Descriptor: | 1,2-ETHANEDIOL, Acetylglutamate kinase, SULFATE ION | Authors: | Mendes, V, Thomas, S.E, Cory-Wright, J, Blundell, T.L. | Deposit date: | 2021-02-22 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J, 19, 2021
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7RV8
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![BU of 7rv8 by Molmil](/molmil-images/mine/7rv8) | Crystal structure of the BCL6 BTB domain in complex with OICR-10268 | Descriptor: | DIMETHYL SULFOXIDE, Isoform 2 of B-cell lymphoma 6 protein, N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-08-18 | Release date: | 2022-08-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structure of the BCL6 BTB domain To Be Published
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6OJC
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7S68
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![BU of 7s68 by Molmil](/molmil-images/mine/7s68) | Structure of human PARP1 domains (Zn1, Zn3, WGR and HD) bound to a DNA double strand break. | Descriptor: | DNA (5'-D(*GP*CP*CP*TP*GP*CP*AP*GP*GP*C)-3'), Fusion of PARP1 zinc fingers 1 and 3 (Zn1, Zn3), ... | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | Deposit date: | 2021-09-13 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery. Mol.Cell, 82, 2022
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8BOW
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![BU of 8bow by Molmil](/molmil-images/mine/8bow) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617 | Descriptor: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Barinka, C, Benesova, M. | Deposit date: | 2022-11-15 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617 To Be Published
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7RUH
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![BU of 7ruh by Molmil](/molmil-images/mine/7ruh) | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844 | Descriptor: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | Deposit date: | 2021-08-17 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844 To Be Published
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8OJM
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![BU of 8ojm by Molmil](/molmil-images/mine/8ojm) | Galectin-3 in complex with 2,6-anhydro-3-deoxy-3-S-(beta-D-galactopyranosyl)-3-thio-D-glycero-D-galacto-heptonamide | Descriptor: | (2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide, 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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8BOL
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![BU of 8bol by Molmil](/molmil-images/mine/8bol) | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor P18 | Descriptor: | (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Motlova, L, Barinka, C, Benesova, M. | Deposit date: | 2022-11-15 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor P18 To Be Published
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6OJT
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![BU of 6ojt by Molmil](/molmil-images/mine/6ojt) | Crystal structure of Sphingomonas paucimobilis TMY1009 LsdA phenylazophenol complex | Descriptor: | 4-Hydroxyazobenzene, FE (III) ION, Lignostilbene-alpha,beta-dioxygenase isozyme I | Authors: | Kuatsjah, E, Verstraete, M.M, Kobylarz, M.J, Liu, A.K.N, Murphy, M.E.P, Eltis, L.D. | Deposit date: | 2019-04-12 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of functionally important residues and structural features in a bacterial lignostilbene dioxygenase. J.Biol.Chem., 294, 2019
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8OK4
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![BU of 8ok4 by Molmil](/molmil-images/mine/8ok4) | Variant Surface Glycoprotein VSG11wt-Oil | Descriptor: | Variant surface glycoprotein, alpha-D-glucopyranose, 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 | Authors: | Zeelen, J.P, Stebbins, C.E, Aresta-Branco, F, Foti, K. | Deposit date: | 2023-03-27 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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6OXD
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![BU of 6oxd by Molmil](/molmil-images/mine/6oxd) | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | Descriptor: | 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ... | Authors: | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | Deposit date: | 2019-05-13 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair. Science, 366, 2019
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7RV9
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![BU of 7rv9 by Molmil](/molmil-images/mine/7rv9) | Crystal structure of the BCL6 BTB domain in complex with OICR-10269 | Descriptor: | DIMETHYL SULFOXIDE, Isoform 2 of B-cell lymphoma 6 protein, N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-08-18 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the BCL6 BTB domain To Be Published
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7NJC
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8BQ8
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![BU of 8bq8 by Molmil](/molmil-images/mine/8bq8) | |
7SKT
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7NQ1
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![BU of 7nq1 by Molmil](/molmil-images/mine/7nq1) | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide | Authors: | Chung, C. | Deposit date: | 2021-02-28 | Release date: | 2021-07-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins. J.Med.Chem., 64, 2021
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7RTI
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![BU of 7rti by Molmil](/molmil-images/mine/7rti) | X-ray structure of RBPJ-L3MBTL3(dT62)-DNA complex | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*AP*CP*CP*GP*TP*GP*GP*GP*AP*AP*AP*GP*A)-3'), ... | Authors: | Hall, D.P, Kovall, R.A, Yuan, Z. | Deposit date: | 2021-08-13 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The structure, binding and function of a Notch transcription complex involving RBPJ and the epigenetic reader protein L3MBTL3. Nucleic Acids Res., 50, 2022
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8ONH
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![BU of 8onh by Molmil](/molmil-images/mine/8onh) | Variant Surface Glycoprotein VSG11wt-Oil | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein, alpha-D-glucopyranose, ... | Authors: | Zeelen, J.P, Stebbins, C.E, Foti, K, Gkeka, A, Vlachou, E.P. | Deposit date: | 2023-04-03 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey. Plos Negl Trop Dis, 17, 2023
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7NPZ
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8BLX
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![BU of 8blx by Molmil](/molmil-images/mine/8blx) | Engineered Fructosyl Peptide Oxidase - X02A mutant | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase mutant (X02A), ... | Authors: | Estiri, H, Bhattacharya, S, Rodriguez-Buitrago, J.A, Parisini, E. | Deposit date: | 2022-11-10 | Release date: | 2023-11-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Tailoring FPOX enzymes for enhanced stability and expanded substrate recognition. Sci Rep, 13, 2023
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