6M61
 
 | | Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) with inhibitor heptelidic acid | | Descriptor: | (5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yan, Y, Zang, X, Cooper, S.J, Lin, H, Zhou, J, Tang, Y. | | Deposit date: | 2020-03-12 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82449543 Å) | | Cite: | Biosynthesis of the fungal glyceraldehyde-3-phosphate dehydrogenase inhibitor heptelidic acid and mechanism of self-resistance
Chem Sci, 11, 2020
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5MF0
 | | Crystal structure of Smad4-MH1 bound to the GGCCG site. | | Descriptor: | CHLORIDE ION, DNA (5'-D(P*AP*CP*GP*GP*GP*CP*CP*GP*CP*GP*GP*CP*CP*CP*GP*T)-3'), MH1 domain of human Smad4, ... | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2016-11-16 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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6SAH
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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5MOM
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6SBV
 | | X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7) | | Descriptor: | L-lactate dehydrogenase A chain, ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide | | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | | Deposit date: | 2019-07-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Acs Omega, 5, 2020
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6M2V
 | | Crystal structure of UHRF1 SRA complexed with fully-mCHG DNA. | | Descriptor: | DNA (5'-D(*TP*CP*AP*CP*GP*(5CM)P*TP*GP*CP*GP*TP*GP*A)-3'), E3 ubiquitin-protein ligase UHRF1 | | Authors: | Abhishek, S, Nakarakanti, N.K, Deeksha, W, Rajakumara, E. | | Deposit date: | 2020-03-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Mechanistic insights into recognition of symmetric methylated cytosines in CpG and non-CpG DNA by UHRF1 SRA.
Int.J.Biol.Macromol., 170, 2021
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6SA3
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SH7
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6SB8
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-19 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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6SC2
 | | Structure of the dynein-2 complex; IFT-train bound model | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 2 light intermediate chain 1, ... | | Authors: | Toropova, K, Zalyte, R, Mukhopadhyay, A.G, Mladenov, M, Carter, A.P, Roberts, A.J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-09-04 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure of the dynein-2 complex and its assembly with intraflagellar transport trains.
Nat.Struct.Mol.Biol., 26, 2019
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6SH6
 | | Crystal structure of the human DEAH-helicase DHX15 in complex with the NKRF G-patch bound to ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Jonas, S, Studer, M.K, Ivanovic, L. | | Deposit date: | 2019-08-05 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for DEAH-helicase activation by G-patch proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6S8V
 | | Structure of the high affinity Anticalin P3D11 in complex with the human CD98 heavy chain ectodomain | | Descriptor: | 1,2-ETHANEDIOL, 4F2 cell-surface antigen heavy chain, Neutrophil gelatinase-associated lipocalin | | Authors: | Schiefner, A, Deuschle, F.-C, Skerra, A. | | Deposit date: | 2019-07-10 | | Release date: | 2020-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of a high affinity Anticalin®directed against human CD98hc for theranostic applications.
Theranostics, 10, 2020
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6SAJ
 | | Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12) | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-07-16 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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5MPL
 | | hnRNP A1 RRM2 in complex with 5'-UCAGUU-3' RNA | | Descriptor: | Heterogeneous nuclear ribonucleoprotein A1, RNA UCAGUU | | Authors: | Barraud, P, Allain, F.H.-T. | | Deposit date: | 2016-12-16 | | Release date: | 2017-07-05 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Tandem hnRNP A1 RNA recognition motifs act in concert to repress the splicing of survival motor neuron exon 7.
Elife, 6, 2017
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6SN1
 | | Crystal structure of the human INTS13-INTS14 complex | | Descriptor: | Integrator complex subunit 13, Integrator complex subunit 14, SULFATE ION | | Authors: | Jonas, S, Sabath, K, Staeubli, M.L. | | Deposit date: | 2019-08-23 | | Release date: | 2020-07-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | INTS10-INTS13-INTS14 form a functional module of Integrator that binds nucleic acids and the cleavage module.
Nat Commun, 11, 2020
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5LZV
 | | Structure of the mammalian ribosomal termination complex with accommodated eRF1(AAQ) and ABCE1. | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 5.8S ribosomal RNA, ... | | Authors: | Shao, S, Murray, J, Brown, A, Taunton, J, Ramakrishnan, V, Hegde, R.S. | | Deposit date: | 2016-10-02 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Decoding Mammalian Ribosome-mRNA States by Translational GTPase Complexes.
Cell, 167, 2016
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5M3A
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | Deposit date: | 2016-10-14 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LWB
 | | Crystal structure of human JARID1B in complex with S40650a | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Le Bihan, Y.V, Szykowska, A, Johansson, C, Gileadi, C, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Oppermann, U, Huber, K. | | Deposit date: | 2016-09-15 | | Release date: | 2016-10-26 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal structure of human JARID1B in complex with S40650a
to be published
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6LLC
 | | Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma | | Descriptor: | 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1, ... | | Authors: | Ye, K, Li, H. | | Deposit date: | 2019-12-23 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma.
J Hematol Oncol, 13, 2020
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6MAJ
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide, BRD1 protein, GLYCEROL, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.139 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6SJ7
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5N49
 | | BRPF2 in complex with Compound 7 | | Descriptor: | 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1 | | Authors: | Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B. | | Deposit date: | 2017-02-10 | | Release date: | 2017-05-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
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6MAK
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | ACETYL COENZYME *A, BRD1 protein, Histone acetyltransferase KAT7, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6R49
 | | Aurora-A in complex with shape-diverse fragment 39 | | Descriptor: | (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2019-03-22 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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