6CIT
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6H54
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![BU of 6h54 by Molmil](/molmil-images/mine/6h54) | CRYSTAL STRUCTURE OF BOVINE HSC70(AA1-554)E213A/D214A IN COMPLEX WITH INHIBITOR VER155008 | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, GLYCEROL, ... | Authors: | Plank, C, Zehe, M, Grimm, C, Sotriffer, C. | Deposit date: | 2018-07-23 | Release date: | 2019-08-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Combined In-Solution Fragment Screening and Crystallographic Binding-Mode Analysis with a Two-Domain Hsp70 Construct. Acs Chem.Biol., 2024
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6CPG
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![BU of 6cpg by Molmil](/molmil-images/mine/6cpg) | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | Authors: | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | Deposit date: | 2018-03-13 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity. Elife, 7, 2018
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6H51
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![BU of 6h51 by Molmil](/molmil-images/mine/6h51) | Crystal structure of human KDM5B in complex with compound 34f | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6CBI
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![BU of 6cbi by Molmil](/molmil-images/mine/6cbi) | PCNA in complex with inhibitor | Descriptor: | GLY-ARG-LYS-ARG-ARG-GLN-DAB-SER-MET-THR-GLU-PHE-TYR-HIS, Proliferating cell nuclear antigen, SULFATE ION | Authors: | Bruning, J.B, Wegener, K.L. | Deposit date: | 2018-02-03 | Release date: | 2018-07-04 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of a 310-Helical PIP-Box Mimetic Targeting PCNA, the Human Sliding Clamp. Chemistry, 24, 2018
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6K9H
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![BU of 6k9h by Molmil](/molmil-images/mine/6k9h) | Human LXR-beta in complex with an agonist | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | Authors: | Zhang, Z, Zhou, H. | Deposit date: | 2019-06-15 | Release date: | 2020-04-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors. Eur.J.Med.Chem., 194, 2020
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6C2R
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![BU of 6c2r by Molmil](/molmil-images/mine/6c2r) | Aurora A ligand complex | Descriptor: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid, Aurora kinase A, SULFATE ION | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | Deposit date: | 2018-01-08 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene. Cancer Discov, 9, 2019
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6BGZ
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![BU of 6bgz by Molmil](/molmil-images/mine/6bgz) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methyl-1H-imidazol-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N47) | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, Lysine-specific demethylase 5A, ... | 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 (1.688 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BGU
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![BU of 6bgu by Molmil](/molmil-images/mine/6bgu) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine (Compound N9) | Descriptor: | 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | 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 (1.684 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BH2
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6BN9
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![BU of 6bn9 by Molmil](/molmil-images/mine/6bn9) | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 PROTAC | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, ... | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | Deposit date: | 2017-11-16 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (4.382 Å) | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation. Nat. Chem. Biol., 14, 2018
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6BNB
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![BU of 6bnb by Molmil](/molmil-images/mine/6bnb) | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET57 PROTAC | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1, Protein cereblon, ... | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Ishoey, M, He, Z, Zhang, T, Bradner, J.E, Fischer, E.S. | Deposit date: | 2017-11-16 | Release date: | 2018-05-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (6.343 Å) | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation. Nat. Chem. Biol., 14, 2018
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6BRH
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![BU of 6brh by Molmil](/molmil-images/mine/6brh) | The SAM domain of mouse SAMHD1 is critical for its activation and regulation | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 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 (3.4 Å) | Cite: | The SAM domain of mouse SAMHD1 is critical for its activation and regulation. Nat Commun, 9, 2018
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6BP7
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![BU of 6bp7 by Molmil](/molmil-images/mine/6bp7) | Recombinant major vault protein [Rattus norvegicus] structure in solution: conformation 2 | Descriptor: | Major vault protein | Authors: | Ding, K, Zhang, X, Mrazek, J, Kickhoefer, V.A, Lai, M, Ng, H.L, Yang, O.O, Rome, L.H, Zhou, Z.H. | Deposit date: | 2017-11-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.9 Å) | Cite: | Solution Structures of Engineered Vault Particles. Structure, 26, 2018
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6BRK
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![BU of 6brk by Molmil](/molmil-images/mine/6brk) | The SAM domain of mouse SAMHD1 is critical for its activation and regulation | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 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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6I7X
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![BU of 6i7x by Molmil](/molmil-images/mine/6i7x) | Crystal Structure of the first bromodomain of BRD4 in complex with RT53 | Descriptor: | 1,2-ETHANEDIOL, 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone, Bromodomain-containing protein 4 | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-19 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with RT53 To Be Published
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6BH1
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![BU of 6bh1 by Molmil](/molmil-images/mine/6bh1) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N52) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | 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 (1.932 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6CNX
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![BU of 6cnx by Molmil](/molmil-images/mine/6cnx) | Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, ... | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-03-09 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Human Vaccinia-Related Kinase 1 (VRK1) bound to a N-propynyl-N-isopentil-dihydropteridine inhibitor To Be Published
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6CO2
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![BU of 6co2 by Molmil](/molmil-images/mine/6co2) | Structure of an engineered protein (NUDT16TI) in complex with 53BP1 Tudor domains | Descriptor: | NUDT16-Tudor-interacting (NUDT16TI), TP53-binding protein 1 | Authors: | Botuyan, M.V, Thompson, J.R, Cui, G, Mer, G. | Deposit date: | 2018-03-10 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Mechanism of 53BP1 activity regulation by RNA-binding TIRR and a designer protein. Nat. Struct. Mol. Biol., 25, 2018
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6I7Y
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![BU of 6i7y by Molmil](/molmil-images/mine/6i7y) | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-19 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 To Be Published
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6I14
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![BU of 6i14 by Molmil](/molmil-images/mine/6i14) | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 9 | Descriptor: | 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, Fascin | Authors: | Schuettelkopf, A.W. | Deposit date: | 2018-10-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 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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6CZ5
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![BU of 6cz5 by Molmil](/molmil-images/mine/6cz5) | Crystal structure of small molecule AMP-acrylamide covalently bound to DDX3 S228C | Descriptor: | 5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine, ATP-dependent RNA helicase DDX3X | Authors: | Barkovich, K.J, Moore, M.K, Hu, Q, Shokat, K.M. | Deposit date: | 2018-04-08 | Release date: | 2018-08-08 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Chemical genetic inhibition of DEAD-box proteins using covalent complementarity. Nucleic Acids Res., 46, 2018
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6HOV
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6CKS
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![BU of 6cks by Molmil](/molmil-images/mine/6cks) | Crystal Structure of BRD4 with QC4956 | Descriptor: | 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one, Bromodomain-containing protein 4 | Authors: | Hosfield, D.J. | Deposit date: | 2018-02-28 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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6CM2
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![BU of 6cm2 by Molmil](/molmil-images/mine/6cm2) | SAMHD1 HD domain bound to decitabine triphosphate | Descriptor: | 6-amino-3-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,4-dihydro-1,3,5-triazin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Oellerich, T, Schneider, C, Thomas, D, Knecht, K.M, Buzovetsky, O, Kaderali, L, Schliemann, C, Bohnenberger, H, Angenendt, L, Hartmann, W, Wardelmann, E, Rothenburger, T, Mohr, S, Scheich, S, Comoglio, F, Wilke, A, Strobel, P, Serve, H, Michaelis, M, Ferreiros, N, Geisslinger, G, Xiong, Y, Keppler, O.T, Cinatl, J. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Selective inactivation of hypomethylating agents by SAMHD1 provides a rationale for therapeutic stratification in AML. Nat Commun, 10, 2019
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