1ODU
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![BU of 1odu by Molmil](/molmil-images/mine/1odu) | CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ALPHA-FUCOSIDASE IN COMPLEX WITH FUCOSE | Descriptor: | PUTATIVE ALPHA-L-FUCOSIDASE, beta-L-fucopyranose | Authors: | Sulzenbacher, G, Bignon, C, Bourne, Y, Henrissat, B. | Deposit date: | 2003-03-14 | Release date: | 2004-01-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of Thermotoga Maritima {Alpha}-L-Fucosidase: Insights Into the Catalytic Mechanism and the Molecular Basis for Fucosidosis J.Biol.Chem., 279, 2004
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8RI2
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![BU of 8ri2 by Molmil](/molmil-images/mine/8ri2) | Crystal structure of NLRP3 in complex with inhibitor NP3-562 | Descriptor: | 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | Authors: | Dekker, C. | Deposit date: | 2023-12-18 | Release date: | 2024-01-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors. J.Med.Chem., 67, 2024
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5LUZ
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![BU of 5luz by Molmil](/molmil-images/mine/5luz) | Structure of Human Neurolysin (E475Q) in complex with neurotensin peptide products | Descriptor: | CHLORIDE ION, GLYCEROL, Neurolysin, ... | Authors: | Masuyer, G, Berntsson, R.P.-A, Teixeira, P.F, Kmiec, B, Glaser, E, Stenmark, P. | Deposit date: | 2016-09-12 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanism of Peptide Binding and Cleavage by the Human Mitochondrial Peptidase Neurolysin. J. Mol. Biol., 430, 2018
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8CN1
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![BU of 8cn1 by Molmil](/molmil-images/mine/8cn1) | hDLG1-PDZ1 in complex with a TAX1 peptide from HTLV-1 | Descriptor: | Disks large homolog 1, GLU-THR-GLU-VAL, SULFATE ION | Authors: | Maseko, S, Sogues, A, Volkov, A, Remaut, H, Twizere, J.C. | Deposit date: | 2023-02-21 | Release date: | 2023-08-02 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Identification of small molecule antivirals against HTLV-1 by targeting the hDLG1-Tax-1 protein-protein interaction. Antiviral Res., 217, 2023
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8CN3
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![BU of 8cn3 by Molmil](/molmil-images/mine/8cn3) | hDLG1-PDZ2 in complex with a TAX1 peptide from HTLV-1 | Descriptor: | Disks large homolog 1, GLU-THR-GLU-VAL | Authors: | Maseko, S, Sogues, A, Volkov, A, Remaut, H, Twizere, J.C. | Deposit date: | 2023-02-21 | Release date: | 2023-08-02 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Identification of small molecule antivirals against HTLV-1 by targeting the hDLG1-Tax-1 protein-protein interaction. Antiviral Res., 217, 2023
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4YJS
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![BU of 4yjs by Molmil](/molmil-images/mine/4yjs) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJO
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![BU of 4yjo by Molmil](/molmil-images/mine/4yjo) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 | Descriptor: | 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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3KSV
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![BU of 3ksv by Molmil](/molmil-images/mine/3ksv) | |
1W22
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![BU of 1w22 by Molmil](/molmil-images/mine/1w22) | Crystal structure of inhibited human HDAC8 | Descriptor: | HISTONE DEACETYLASE 8, N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE, POTASSIUM ION, ... | Authors: | Vannini, A, Volpari, C, Caroli Casavola, E, Di Marco, S. | Deposit date: | 2004-06-25 | Release date: | 2004-09-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of a Eukaryotic Zn-Dependent Histone Deacetylase,Human Hdac8,Complexed with a Hydroxamic Acid Inhibitor Proc.Natl.Acad.Sci.USA, 101, 2004
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8PFP
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![BU of 8pfp by Molmil](/molmil-images/mine/8pfp) | |
8PFL
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![BU of 8pfl by Molmil](/molmil-images/mine/8pfl) | Crystal structure of WRN helicase domain in complex with 3 | Descriptor: | 2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide, Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | Deposit date: | 2023-06-16 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers. Nature, 629, 2024
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8PFO
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![BU of 8pfo by Molmil](/molmil-images/mine/8pfo) | Crystal structure of WRN helicase domain in complex with HRO761 | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | Deposit date: | 2023-06-16 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers. Nature, 629, 2024
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6JNF
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![BU of 6jnf by Molmil](/molmil-images/mine/6jnf) | Cryo-EM structure of the translocator of the outer mitochondrial membrane | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Mitochondrial import receptor subunit TOM22, Mitochondrial import receptor subunit TOM40, ... | Authors: | Araiso, Y, Tsutsumi, A, Suzuki, J, Yunoki, K, Kawano, S, Kikkawa, M, Endo, T. | Deposit date: | 2019-03-14 | Release date: | 2019-10-16 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.81 Å) | Cite: | Structure of the mitochondrial import gate reveals distinct preprotein paths. Nature, 575, 2019
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6KEU
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![BU of 6keu by Molmil](/molmil-images/mine/6keu) | Wildtype E53, a microbial HSL esterase | Descriptor: | (4-nitrophenyl) hexanoate, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Yang, X.C, Li, Z.Y, Xu, X.W, Li, J.X. | Deposit date: | 2019-07-05 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Wildtype E53, a microbial HSL esterase To Be Published
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6UGQ
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![BU of 6ugq by Molmil](/molmil-images/mine/6ugq) | Human Carbonic Anhydrase IX-mimic complexed with SB4-206 | Descriptor: | 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.305 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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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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6UH0
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![BU of 6uh0 by Molmil](/molmil-images/mine/6uh0) | Human Carbonic Anhydrase 2 in complex with SB4-202 | 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: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 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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6KF5
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![BU of 6kf5 by Molmil](/molmil-images/mine/6kf5) | Microbial Hormone-sensitive lipase E53 mutant I256L | Descriptor: | (4-nitrophenyl) hexanoate, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Yang, X, Li, Z.Y, Li, J, Xu, X.W. | Deposit date: | 2019-07-06 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Microbial Hormone-sensitive lipase E53 mutant I256L To Be Published
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6UGR
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![BU of 6ugr by Molmil](/molmil-images/mine/6ugr) | Human Carbonic Anhydrase 2 complexed with SB4-208 | Descriptor: | 7-fluoro-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: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.307 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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6U4Q
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![BU of 6u4q by Molmil](/molmil-images/mine/6u4q) | Carbonic anhydrase 2 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 (1.306 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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6U9U
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![BU of 6u9u by Molmil](/molmil-images/mine/6u9u) | Structure of GM9_TH8seq732127 FAB | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, GM9_TH8seq732127 FAB heavy chain, ... | Authors: | Singh, S, Liban, T.J, Pancera, M. | Deposit date: | 2019-09-09 | Release date: | 2019-11-06 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
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8DYA
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![BU of 8dya by Molmil](/molmil-images/mine/8dya) | |
5EYM
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![BU of 5eym by Molmil](/molmil-images/mine/5eym) | MEK1 IN COMPLEX WITH BI 847325 | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1 | Authors: | Bader, G, Reiser, U, Zahn, S.K, Treu, M. | Deposit date: | 2015-11-25 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther., 15, 2016
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6UGZ
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![BU of 6ugz by Molmil](/molmil-images/mine/6ugz) | Human Carbonic Anhydrase IX-mimic complexed with SB4-208 | Descriptor: | 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | Deposit date: | 2019-09-26 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.306 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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6U3Z
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![BU of 6u3z by Molmil](/molmil-images/mine/6u3z) | Structure of VD20_5A4 Fab | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Dionne, G, Shapiro, L. | Deposit date: | 2019-08-22 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99002314 Å) | Cite: | Extensive dissemination and intraclonal maturation of HIV Env vaccine-induced B cell responses. J.Exp.Med., 217, 2020
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