3RLN
 
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3R21
 | | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | | Descriptor: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | | Authors: | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | | Deposit date: | 2011-03-11 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I).
Bioorg.Med.Chem.Lett., 21, 2011
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3QWZ
 | | Crystal structure of FAF1 UBX-p97N-domain complex | | Descriptor: | FAS-associated factor 1, Transitional endoplasmic reticulum ATPase | | Authors: | Park, J.K, Jeon, H, Lee, J.J, Kim, K.H, Lee, K.J, Kim, E.E. | | Deposit date: | 2011-02-28 | | Release date: | 2012-05-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dissection of the interaction between FAF1 UBX and p97
To be Published
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7W3D
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | | Descriptor: | Bromodomain-containing protein 4, N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | | Authors: | Park, T.H, Lee, B.I. | | Deposit date: | 2021-11-25 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of BET specific bromodomain inhibitors with a novel scaffold.
Bioorg.Med.Chem., 72, 2022
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7W3L
 | | Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2021-11-25 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7WJS
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 | | Descriptor: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-07 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WKY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 | | Descriptor: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-12 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WL4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-ethyl-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]-2,4-bis(fluoranyl)benzenesulfonamide | | Authors: | Zhang, C, Wang, C, Li, W, Zhang, Y, Xu, Y, Sun, L. | | Deposit date: | 2022-01-12 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design, synthesis, and anticancer evaluation of ammosamide B with pyrroloquinoline derivatives as novel BRD4 inhibitors.
Bioorg.Chem., 127, 2022
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3RQF
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3QZV
 | | Crystal Structure of BPTF PHD-linker-bromo in complex with histone H4K12ac peptide | | Descriptor: | Histone H4, Nucleosome-remodeling factor subunit BPTF, ZINC ION | | Authors: | Li, H, Ruthenburg, A.J, Patel, D.J. | | Deposit date: | 2011-03-07 | | Release date: | 2011-06-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Recognition of a Mononucleosomal Histone Modification Pattern by BPTF via Multivalent Interactions.
Cell(Cambridge,Mass.), 145, 2011
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7WWZ
 | | BRD4-BD1 complexed with NEO2734 | | Descriptor: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | Authors: | Zeng, L, Lei, J.D. | | Deposit date: | 2022-02-14 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer.
Oncogene, 41, 2022
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7XPY
 | | Crystal structure of USP7 in complex with its inhibitor | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate | | Authors: | Feng, N, Zeng, K.W. | | Deposit date: | 2022-05-06 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Neuroinflammation inhibition by small-molecule targeting USP7 noncatalytic domain for neurodegenerative disease therapy.
Sci Adv, 8, 2022
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3SAF
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3SJM
 | | Crystal Structure Analysis of TRF2-Dbd-DNA complex | | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*GP*A)-3'), Telomeric repeat-binding factor 2 | | Authors: | Nair, S.K, Sliverman, S.K, Chen, J.H, Xiao, Y. | | Deposit date: | 2011-06-21 | | Release date: | 2012-10-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal Structure Analysis of TRF2-Dbd-DNA complex
To be Published
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3THY
 | | Human MutSbeta complexed with an IDL of 2 bases (Loop2) and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA Loop2 minus strand, DNA Loop2 plus strand, ... | | Authors: | Yang, W. | | Deposit date: | 2011-08-19 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Mechanism of mismatch repair revealed by human MutSbeta bound to unpaired DNA loops
Nat.Struct.Mol.Biol., 19, 2012
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3S92
 | | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal Structure of the second bromodomain of human BRD3 in complex with the inhibitor JQ1
To be Published
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7X9D
 | | DNMT3B in complex with harmine | | Descriptor: | 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE, DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B | | Authors: | Cho, C.-C, Yuan, H.S. | | Deposit date: | 2022-03-15 | | Release date: | 2023-03-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Mechanistic Insights into Harmine-Mediated Inhibition of Human DNA Methyltransferases and Prostate Cancer Cell Growth.
Acs Chem.Biol., 18, 2023
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7X6T
 | | Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold | | Descriptor: | (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide, Isoform C of Bromodomain-containing protein 4 | | Authors: | Cao, D, Xiong, B. | | Deposit date: | 2022-03-08 | | Release date: | 2023-03-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold
To Be Published
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3SMR
 | | Crystal structure of human WD repeat domain 5 with compound | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Wasney, G.A, Tempel, W, Senisterra, G, Bolshan, Y, Smil, D, Nguyen, K.T, Hajian, T, Poda, G, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
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3RQE
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3RSE
 | | Structural and biochemical characterization of two binding sites for nucleation promoting factor WASp-VCA on Arp2/3 complex | | Descriptor: | Actin-related protein 2, Actin-related protein 2/3 complex subunit 1B, Actin-related protein 2/3 complex subunit 2, ... | | Authors: | Pollard, T.D, Jurgenson, C.T, Ti, S, Nolen, B.J. | | Deposit date: | 2011-05-02 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and biochemical characterization of two binding sites for nucleation-promoting factor WASp-VCA on Arp2/3 complex.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3S01
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3S7R
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3QSV
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3RLO
 | | Structural Basis of Cytosolic DNA Recognition by Innate Receptors | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, Gamma-interferon-inducible protein 16 | | Authors: | Jin, T.C, Xiao, T. | | Deposit date: | 2011-04-19 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 Receptor.
Immunity, 36, 2012
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