8QE3
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![BU of 8qe3 by Molmil](/molmil-images/mine/8qe3) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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5H21
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![BU of 5h21 by Molmil](/molmil-images/mine/5h21) | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2016-10-13 | Release date: | 2017-07-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. Medchemcomm, 8, 2017
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8QE1
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![BU of 8qe1 by Molmil](/molmil-images/mine/8qe1) | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QDZ
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![BU of 8qdz by Molmil](/molmil-images/mine/8qdz) | |
8Q1H
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![BU of 8q1h by Molmil](/molmil-images/mine/8q1h) | LSD1 Y391K-CoREST bound to Histone H3 N-terminal tail | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Histone H3.3C, Lysine-specific histone demethylase 1A, ... | Authors: | Barone, M, Mattevi, A. | Deposit date: | 2023-07-31 | Release date: | 2024-05-15 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Uncoupling histone modification crosstalk by engineering lysine demethylase LSD1. Nat.Chem.Biol., 2024
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8Q1J
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![BU of 8q1j by Molmil](/molmil-images/mine/8q1j) | LSD1 Y391K-CoREST bound to Acetylated K14 of Histone H3 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Histone H3.3C, Lysine-specific histone demethylase 1A, ... | Authors: | Barone, M, Mattevi, A. | Deposit date: | 2023-07-31 | Release date: | 2024-05-15 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Uncoupling histone modification crosstalk by engineering lysine demethylase LSD1. Nat.Chem.Biol., 2024
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8Q1G
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![BU of 8q1g by Molmil](/molmil-images/mine/8q1g) | LSD1-CoREST bound to Acetylated K14 of Histone H3 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Histone H3.3C, Lysine-specific histone demethylase 1A, ... | Authors: | Barone, M, Mattevi, A. | Deposit date: | 2023-07-31 | Release date: | 2024-05-15 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Uncoupling histone modification crosstalk by engineering lysine demethylase LSD1. Nat.Chem.Biol., 2024
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8PN9
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![BU of 8pn9 by Molmil](/molmil-images/mine/8pn9) | Structure of human oligosaccharyltransferase OST-A complex bound to NGI-1 | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, ... | Authors: | Ramirez, A.S, Kowal, J, Locher, K.P. | Deposit date: | 2023-06-30 | Release date: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.61 Å) | Cite: | Positive selection CRISPR screens reveal a druggable pocket in an oligosaccharyltransferase required for inflammatory signaling to NF-kappa B. Cell, 187, 2024
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5G1X
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![BU of 5g1x by Molmil](/molmil-images/mine/5g1x) | Crystal structure of Aurora-A kinase in complex with N-Myc | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AURORA KINASE A, MAGNESIUM ION, ... | Authors: | Richards, M.W, Burgess, S.G, Bayliss, R. | Deposit date: | 2016-03-31 | Release date: | 2016-11-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural Basis of N-Myc Binding by Aurora-A and its Destabilization by Kinase Inhibitors Proc.Natl.Acad.Sci.USA, 113, 2016
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5E6H
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![BU of 5e6h by Molmil](/molmil-images/mine/5e6h) | A Linked Jumonji Domain of the KDM5A Lysine Demethylase | Descriptor: | 2-OXOGLUTARIC ACID, GLYCEROL, Lysine-specific demethylase 5A, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2015-10-09 | Release date: | 2015-12-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.238 Å) | Cite: | Characterization of a Linked Jumonji Domain of the KDM5/JARID1 Family of Histone H3 Lysine 4 Demethylases. J.Biol.Chem., 291, 2016
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5E84
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![BU of 5e84 by Molmil](/molmil-images/mine/5e84) | ATP-bound state of BiP | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Liu, Q, Yang, J, Nune, M, Zong, Y, Zhou, L. | Deposit date: | 2015-10-13 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Close and Allosteric Opening of the Polypeptide-Binding Site in a Human Hsp70 Chaperone BiP. Structure, 23, 2015
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5EAM
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![BU of 5eam by Molmil](/molmil-images/mine/5eam) | Crystal structure of human WDR5 in complex with compound 9o | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, ... | Authors: | DONG, A, DOMBROVSKI, L, SMIL, D, GETLIK, M, BOLSHAN, Y, WALKER, J.R, SENISTERRA, G, PODA, G, AL-AWAR, R, SCHAPIRA, M, VEDADI, M, Bountra, C, Edwards, A.M, Arrowsmith, C.H, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2015-10-16 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). J. Med. Chem., 59, 2016
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8U4U
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![BU of 8u4u by Molmil](/molmil-images/mine/8u4u) | |
5ES3
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![BU of 5es3 by Molmil](/molmil-images/mine/5es3) | Co-crystal structure of LDH liganded with oxamate | Descriptor: | L-lactate dehydrogenase A chain, OXAMIC ACID | Authors: | Nowicki, M.W, Wear, M.A, McNae, I.W, Blackburn, E.A. | Deposit date: | 2015-11-16 | Release date: | 2016-01-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A Streamlined, Automated Protocol for the Production of Milligram Quantities of Untagged Recombinant Rat Lactate Dehydrogenase A Using AKTAxpressTM. Plos One, 10, 2015
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5ELT
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![BU of 5elt by Molmil](/molmil-images/mine/5elt) | |
5EMO
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![BU of 5emo by Molmil](/molmil-images/mine/5emo) | |
5EU9
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![BU of 5eu9 by Molmil](/molmil-images/mine/5eu9) | Structure of Human Enolase 2 in complex with ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid | Descriptor: | ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid, Gamma-enolase, MAGNESIUM ION, ... | Authors: | Leonard, P.G, Muller, F.L. | Deposit date: | 2015-11-18 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | SF2312, a natural phosphonate inhibitor of Enolase To be Published
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8PXM
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![BU of 8pxm by Molmil](/molmil-images/mine/8pxm) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | Descriptor: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C.W. | Deposit date: | 2023-07-23 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.378 Å) | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8PXA
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![BU of 8pxa by Molmil](/molmil-images/mine/8pxa) | |
5HA9
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![BU of 5ha9 by Molmil](/molmil-images/mine/5ha9) | Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer | Descriptor: | Amitriptyline, GLYCEROL, Poly [ADP-ribose] polymerase 1, ... | Authors: | Fu, L, Peng, H, Zhang, L, Ouyang, L. | Deposit date: | 2015-12-30 | Release date: | 2016-03-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (4.01 Å) | Cite: | Crystal structure-based discovery of a novel synthesized PARP1 inhibitor (OL-1) with apoptosis-inducing mechanisms in triple-negative breast cancer. Sci Rep, 6, 2016
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5HDK
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5FH7
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![BU of 5fh7 by Molmil](/molmil-images/mine/5fh7) | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 18 | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | Deposit date: | 2015-12-21 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex. J.Med.Chem., 59, 2016
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8TKL
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![BU of 8tkl by Molmil](/molmil-images/mine/8tkl) | Murine NF-kappaB p50 Rel Homology Region homodimer in complex with a Test 16-mer kappaB-like DNA | Descriptor: | Nuclear factor NF-kappa-B p50 subunit, Test 17-mer kappaB-like DNA | Authors: | Mitchel, S, Mealka, M, Rogers, W.E, Milani, C, Acuna, L.M, Huxford, T. | Deposit date: | 2023-07-25 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | X-ray Crystallographic Study of Preferred Spacing by the NF-kappa B p50 Homodimer on kappa B DNA. Biomolecules, 13, 2023
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8TKN
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![BU of 8tkn by Molmil](/molmil-images/mine/8tkn) | Murine NF-kappaB p50 Rel Homology Region homodimer in complex with 10-mer kappaB DNA from human Neutrophil Gelatinase-associated Lipocalin (NGAL) promoter | Descriptor: | DNA A, DNA B, Nuclear factor NF-kappa-B p50 subunit | Authors: | Zhu, N, Mealka, M, Mitchel, S, Rogers, W.E, Huxford, T. | Deposit date: | 2023-07-25 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray Crystallographic Study of Preferred Spacing by the NF-kappa B p50 Homodimer on kappa B DNA. Biomolecules, 13, 2023
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8TKM
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![BU of 8tkm by Molmil](/molmil-images/mine/8tkm) | Murine NF-kappaB p50 Rel Homology Region homodimer in complex with 17-mer kappaB DNA from human interleukin-6 (IL-6) promoter | Descriptor: | 17-mer kappaB DNA, Nuclear factor NF-kappa-B p50 subunit | Authors: | Zhu, N, Mealka, M, Mitchel, S, Rogers, W.E, Huxford, T. | Deposit date: | 2023-07-25 | Release date: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray Crystallographic Study of Preferred Spacing by the NF-kappa B p50 Homodimer on kappa B DNA. Biomolecules, 13, 2023
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