6BB0
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6I15
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![BU of 6i15 by Molmil](/molmil-images/mine/6i15) | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 11 | Descriptor: | 1,2-ETHANEDIOL, 1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide, ACETATE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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6BAZ
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![BU of 6baz by Molmil](/molmil-images/mine/6baz) | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6H7X
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![BU of 6h7x by Molmil](/molmil-images/mine/6h7x) | First X-ray structure of full-length human RuvB-Like 2. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Silva, S, Brito, J.A, Matias, P, Bandeiras, T. | Deposit date: | 2018-07-31 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.892 Å) | Cite: | X-ray structure of full-length human RuvB-Like 2 - mechanistic insights into coupling between ATP binding and mechanical action. Sci Rep, 8, 2018
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6BCY
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6HA7
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![BU of 6ha7 by Molmil](/molmil-images/mine/6ha7) | Crystal structure of the BiP NBD and MANF complex | Descriptor: | 1,2-ETHANEDIOL, Endoplasmic reticulum chaperone BiP, Mesencephalic astrocyte-derived neurotrophic factor | Authors: | Yan, Y, Ron, D. | Deposit date: | 2018-08-07 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | MANF antagonizes nucleotide exchange by the endoplasmic reticulum chaperone BiP. Nat Commun, 10, 2019
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6HJK
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![BU of 6hjk by Molmil](/molmil-images/mine/6hjk) | Crystal Structure of Aurora-A L210C catalytic domain in complex with ASDO2 | Descriptor: | (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide, Aurora kinase A, CHLORIDE ION, ... | Authors: | Bayliss, R, McIntyre, P.J. | Deposit date: | 2018-09-04 | Release date: | 2018-10-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. ACS Chem. Biol., 13, 2018
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6BD1
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6BAD
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6BH3
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6C83
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![BU of 6c83 by Molmil](/molmil-images/mine/6c83) | Structure of Aurora A (122-403) bound to inhibitory Monobody Mb2 and AMPPCP | Descriptor: | Aurora kinase A, Mb2 Monobody, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Hoemberger, M, Kutter, S, Zorba, A, Nguyen, V, Shohei, A, Shohei, K, Kern, D. | Deposit date: | 2018-01-24 | Release date: | 2019-02-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Allosteric modulation of a human protein kinase with monobodies. Proc.Natl.Acad.Sci.USA, 116, 2019
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6I18
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![BU of 6i18 by Molmil](/molmil-images/mine/6i18) | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176 | Descriptor: | 1,2-ETHANEDIOL, 5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide, ACETATE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents. Bioorg.Med.Chem.Lett., 29, 2019
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6B9M
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6IGX
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![BU of 6igx by Molmil](/molmil-images/mine/6igx) | Crystal structure of human CAP-G in complex with CAP-H | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Condensin complex subunit 2, Condensin complex subunit 3 | Authors: | Hara, K, Migita, T, Shimizu, K, Hashimoto, H. | Deposit date: | 2018-09-26 | Release date: | 2019-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.995 Å) | Cite: | Structural basis of HEAT-kleisin interactions in the human condensin I subcomplex. Embo Rep., 20, 2019
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6BRG
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![BU of 6brg by Molmil](/molmil-images/mine/6brg) | The SAM domain of mouse SAMHD1 is critical for its activation and regulation | Descriptor: | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION | Authors: | Buzovetsky, O, Tang, C, Knecht, K.M, Antonucci, J.M, Wu, L, Ji, X, Xiong, Y. | Deposit date: | 2017-11-30 | Release date: | 2018-02-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | The SAM domain of mouse SAMHD1 is critical for its activation and regulation. Nat Commun, 9, 2018
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6HAB
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![BU of 6hab by Molmil](/molmil-images/mine/6hab) | Crystal structure of BiP V461F (apo) | Descriptor: | DI(HYDROXYETHYL)ETHER, Endoplasmic reticulum chaperone BiP | Authors: | Yan, Y, Ron, D. | Deposit date: | 2018-08-07 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | MANF antagonizes nucleotide exchange by the endoplasmic reticulum chaperone BiP. Nat Commun, 10, 2019
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6BTA
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![BU of 6bta by Molmil](/molmil-images/mine/6bta) | CypA Mutant - S99T C115S | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | Authors: | Fraser, J.S, Kenner, L.R, Liu, L. | Deposit date: | 2017-12-06 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rescue of conformational dynamics in enzyme catalysis by directed evolution. Nat Commun, 9, 2018
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6BW3
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![BU of 6bw3 by Molmil](/molmil-images/mine/6bw3) | Crystal structure of RBBP4 in complex with PRDM3 N-terminal peptide | Descriptor: | Histone-binding protein RBBP4, MDS1 and EVI1 complex locus protein MDS1, UNKNOWN ATOM OR ION | Authors: | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-14 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex. Nucleic Acids Res., 47, 2019
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6C90
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![BU of 6c90 by Molmil](/molmil-images/mine/6c90) | Human Mtr4 helicase in complex with ZCCHC8-CTD | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Exosome RNA helicase MTR4,Exosome RNA helicase MTR4, L(+)-TARTARIC ACID, ... | Authors: | Puno, M.R, Lima, C.D. | Deposit date: | 2018-01-25 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for MTR4-ZCCHC8 interactions that stimulate the MTR4 helicase in the nuclear exosome-targeting complex. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6BW4
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![BU of 6bw4 by Molmil](/molmil-images/mine/6bw4) | Crystal structure of RBBP4 in complex with PRDM16 N-terminal peptide | Descriptor: | Histone-binding protein RBBP4, PR domain zinc finger protein 16, UNKNOWN ATOM OR ION | Authors: | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2017-12-14 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex. Nucleic Acids Res., 47, 2019
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6JJ3
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![BU of 6jj3 by Molmil](/molmil-images/mine/6jj3) | BRD4 in complex with 138A | Descriptor: | 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4 | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | Deposit date: | 2019-02-25 | Release date: | 2020-01-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.718 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J.Med.Chem., 62, 2019
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6BGX
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![BU of 6bgx by Molmil](/molmil-images/mine/6bgx) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6J3P
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![BU of 6j3p by Molmil](/molmil-images/mine/6j3p) | Crystal structure of the human GCN5 bromodomain in complex with compound (R,R)-36n | Descriptor: | 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, Histone acetyltransferase KAT2A | Authors: | Huang, L.Y, Li, H, Niu, L, Wu, C.Y, Yu, Y.M, Li, L.L, Yang, S.Y. | Deposit date: | 2019-01-05 | Release date: | 2019-05-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain. J.Med.Chem., 62, 2019
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6BYK
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![BU of 6byk by Molmil](/molmil-images/mine/6byk) | Structure of 14-3-3 beta/alpha bound to O-ClcNAc peptide | Descriptor: | 14-3-3 protein beta/alpha, 2-acetamido-2-deoxy-beta-D-glucopyranose, ATPPVSQASSTT O-GlcNac peptide | Authors: | Schumacher, M.A. | Deposit date: | 2017-12-20 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis of O-GlcNAc recognition by mammalian 14-3-3 proteins. Proc.Natl.Acad.Sci.USA, 115, 2018
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6HA3
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![BU of 6ha3 by Molmil](/molmil-images/mine/6ha3) | Human transketolase variant E160Q in covalent complex with donor ketose D-fructose-6-phosphate | Descriptor: | 1,2-ETHANEDIOL, 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol, CALCIUM ION, ... | Authors: | Dai, S, Sautner, V, Tittmann, K. | Deposit date: | 2018-08-07 | Release date: | 2019-08-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Low-barrier hydrogen bonds in enzyme cooperativity. Nature, 573, 2019
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