6H78
 
 | | E1 enzyme for ubiquitin like protein activation. | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Soudah, N, Padala, P, Hassouna, F, Mashahreh, B, Lebedev, A.A, Isupov, M.N, Cohen-Kfir, E, Wiener, R. | | Deposit date: | 2018-07-30 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | An N-Terminal Extension to UBA5 Adenylation Domain Boosts UFM1 Activation: Isoform-Specific Differences in Ubiquitin-like Protein Activation.
J.Mol.Biol., 431, 2019
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6EIM
 | | Human STK10 bound to GW683134A | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 10, ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide | | Authors: | Sorrell, F.J, Berger, B.-T, Salah, E, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A.M, Knapp, S, Elkins, J.M. | | Deposit date: | 2017-09-19 | | Release date: | 2017-11-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Human STK10 bound to GW683134
To Be Published
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7T4J
 | | Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Epidermal growth factor receptor, ... | | Authors: | Skene, R.J, Lane, W, Hu, Y. | | Deposit date: | 2021-12-10 | | Release date: | 2022-12-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Bioorg.Med.Chem.Lett., 80, 2022
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8E6O
 | | Crystal structure of human GCN5 histone acetyltransferase domain | | Descriptor: | Histone acetyltransferase KAT2A, S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2R)-2-hydroxypropanethioate | | Authors: | Lu, X.T, Tao, Y.J. | | Deposit date: | 2022-08-23 | | Release date: | 2024-02-28 | | Last modified: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | ACSS2 acts as a lactyl-CoA synthetase and couples KAT2A to function as a lactyltransferase for histone lactylation and tumor immune evasion.
Cell Metab., 37, 2025
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4MNM
 | | Crystal Structure of GH18 Chitinase (G77W/E119Q mutant) from Cycas revoluta in complex with (GlcNAc)4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase A, ... | | Authors: | Umemoto, N, Numata, T, Ohnuma, T, Osawa, T, Taira, T, Fukamizo, T. | | Deposit date: | 2013-09-11 | | Release date: | 2014-09-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of GH18 Chitinase from Cycad, Cycas revoluta
To be Published
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5K8W
 | | Crystal structure of mouse CARM1 in complex with inhibitor U2 | | Descriptor: | 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, 9-(7-{[amino(iminio)methyl]amino}-5,6,7-trideoxy-beta-D-ribo-heptofuranosyl)-9H-purin-6-amine, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-05-31 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor U2
To Be Published
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7LRI
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion | | Descriptor: | CALCIUM ION, DNA/RNA (38-MER), GLYCEROL, ... | | Authors: | Hoang, A, Ruiz, F.X, Arnold, E. | | Deposit date: | 2021-02-16 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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6TNC
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | | Deposit date: | 2019-12-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase.
J.Med.Chem., 63, 2020
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5MW3
 | | Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | | Descriptor: | (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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6A1D
 | | Crystal structure of a synthase 1 from Santalum album in complex with ligand | | Descriptor: | MAGNESIUM ION, SULFATE ION, Sesquisabinene B synthase 1, ... | | Authors: | Han, X, Ko, T.P, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2018-06-07 | | Release date: | 2019-06-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal structure of a synthase 1 from Santalum album in complex with ligand
To Be Published
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6TDF
 | | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3 | | Descriptor: | 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol, 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | | Deposit date: | 2019-11-08 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Targeting a critical step in fungal hexosamine biosynthesis.
J.Biol.Chem., 295, 2020
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7B10
 | | Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ... | | Authors: | Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-23 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
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5MSX
 | | Glycoside hydrolase BT_3662 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-06 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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7ZWB
 | | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome.
J.Med.Chem., 66, 2023
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7WD4
 | | Crystal structure of the Ilheus virus helicase: implications for enzyme function and drug design | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NS3 helicase | | Authors: | Wang, D.P, Wang, M.Y, Zhou, X, Wang, W.M, Cao, J.M. | | Deposit date: | 2021-12-21 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the Ilheus virus helicase: implications for enzyme function and drug design
To Be Published
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9BVB
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-075 | | Descriptor: | 2-(2-chlorophenyl)-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2024-05-20 | | Release date: | 2025-04-16 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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9BV7
 | | Crystal structure of human CYP3A4 in complex with SJ000310315 | | Descriptor: | 3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2024-05-20 | | Release date: | 2025-04-16 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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5G1W
 | | Apo Structure of Linalool Dehydratase-Isomerase | | Descriptor: | 1,2-ETHANEDIOL, LINALOOL DEHYDRATASE/ISOMERASE, METHYLMALONIC ACID | | Authors: | Chambers, S, Hau, A, Man, H, Omar, M, Turkenburg, J.P, Grogan, G. | | Deposit date: | 2016-03-30 | | Release date: | 2017-01-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and functional insights into asymmetric enzymatic dehydration of alkenols.
Nat. Chem. Biol., 13, 2017
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8VCP
 | | Crystal structure of dimeric rMcL-1 in complex with raffinose | | Descriptor: | ACETATE ION, CALCIUM ION, GLYCEROL, ... | | Authors: | Hernandez-Santoyo, A, Loera-Rubalcava, J. | | Deposit date: | 2023-12-14 | | Release date: | 2024-12-18 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A mytilectin from Mytilus californianus: Study of its unique galactoside interactions, oligomerization patterns, and antifungal activity.
Int.J.Biol.Macromol., 308, 2025
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7AVX
 | | MerTK kinase domain in complex with NPS-1034 | | Descriptor: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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9BVC
 | | Crystal structure of human CYP3A4 in complex with SJYHJ-110 | | Descriptor: | Cytochrome P450 3A4, N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2024-05-20 | | Release date: | 2025-04-16 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
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9FCG
 | | Medicago truncatula 5'-ProFAR isomerase (HISN3) D57N mutant in complex with PrFAR | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, chloroplastic, ... | | Authors: | Witek, W, Imiolczyk, B, Ruszkowski, M. | | Deposit date: | 2024-05-15 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural, kinetic, and evolutionary peculiarities of HISN3, a plant 5'-ProFAR isomerase.
Plant Physiol Biochem., 215, 2024
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7M08
 | | Post-catalytic nicked complex of DNA Polymerase Lambda with bound 1-nt gapped SSB substrate and incoming dUMPNPP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Kaminski, A.M, Bebenek, K, Pedersen, L.C, Kunkel, T.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Comprehensive structural survey of DNA double-strand break synapsis by DNA Polymerase Lambda
Not Published
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6HM1
 | | Structural and thermodynamic signatures of ligand binding to an enigmatic chitinase-D from Serratia proteamaculans | | Descriptor: | 1,2-ETHANEDIOL, ALLOSAMIDIN, Glycoside hydrolase family 18 | | Authors: | Madhuprakash, J, Dalhus, B, Vaaje-Kolstad, G, Eijsink, V.G.H, Sorlie, M. | | Deposit date: | 2018-09-11 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural and Thermodynamic Signatures of Ligand Binding to the Enigmatic Chitinase D of Serratia proteamaculans.
J.Phys.Chem.B, 123, 2019
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7M07
 | | Pre-catalytic ternary complex of DNA Polymerase Lambda with bound 1-nt gapped SSB substrate and incoming dUMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Kaminski, A.M, Bebenek, K, Pedersen, L.C, Kunkel, T.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Analysis of diverse double-strand break synapsis with Pol lambda reveals basis for unique substrate specificity in nonhomologous end-joining.
Nat Commun, 13, 2022
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