5XGM
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![BU of 5xgm by Molmil](/molmil-images/mine/5xgm) | Crystal structure of EGFR 696-1022 T790M in complex with Go6976 | Descriptor: | 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole, Epidermal growth factor receptor | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2017-04-14 | Release date: | 2017-10-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.952 Å) | Cite: | Structural pharmacological studies on EGFR T790M/C797S. Biochem. Biophys. Res. Commun., 488, 2017
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6DVR
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![BU of 6dvr by Molmil](/molmil-images/mine/6dvr) | Crystal structure of human CARM1 with (R)-SKI-72 | Descriptor: | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name), 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Histone-arginine methyltransferase CARM1, ... | Authors: | Dong, A, Zeng, H, Hutchinson, A, Seitova, A, Luo, M, Cai, X.C, Ke, W, Wang, J, Shi, C, Zheng, W, Lee, J.P, Ibanez, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2018-06-25 | Release date: | 2018-07-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal structure of human CARM1 with (R)-SKI-72 to be published
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5R8A
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![BU of 5r8a by Molmil](/molmil-images/mine/5r8a) | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA | Descriptor: | Interleukin-1 beta, SULFATE ION, ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-04-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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8YKY
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![BU of 8yky by Molmil](/molmil-images/mine/8yky) | Structure of human class T GPCR TAS2R14-Ggustducin complex with agonist 28.1 | Descriptor: | 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine, CHOLESTEROL, G alpha gustducin protein, ... | Authors: | Hu, X.L, Wu, L.J, Hua, T, Liu, Z.J. | Deposit date: | 2024-03-05 | Release date: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Bitter taste TAS2R14 activation by intracellular tastants and cholesterol. Nature, 2024
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5XKE
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![BU of 5xke by Molmil](/molmil-images/mine/5xke) | Crystal structure of T2R-TTL-Demecolcine complex | Descriptor: | (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wang, Y, Yang, J, Wang, T, Chen, L. | Deposit date: | 2017-05-07 | Release date: | 2018-07-04 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of a powerful and reversible microtubule-inhibitor with efficacy against multidrug-resistant tumors To Be Published
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5DKH
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![BU of 5dkh by Molmil](/molmil-images/mine/5dkh) | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with a hydroxyphenyl propenone inhibitor 17 | Descriptor: | (2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one, 1,2-ETHANEDIOL, Probable global transcription activator SNF2L2, ... | Authors: | Tallant, C, Owen, D.R, Taylor, A, Fedorov, O, Savitsky, P, Siejka, P, Srikannathasan, V, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2015-09-03 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with a hydroxyphenyl propenone inhibitor 17 To Be Published
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143D
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![BU of 143d by Molmil](/molmil-images/mine/143d) | |
5XO8
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![BU of 5xo8 by Molmil](/molmil-images/mine/5xo8) | Crystal structure of a novel ZEN lactonase mutant with ligand Z | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Lactonase for protein | Authors: | Zheng, Y.Y, Liu, W.T, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2017-05-27 | Release date: | 2018-05-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity Acs Catalysis, 8, 2018
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6DY1
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![BU of 6dy1 by Molmil](/molmil-images/mine/6dy1) | Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) with fatty acid (myristate), in presence of Triton X-100 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL, CHLORIDE ION, ... | Authors: | Gorelik, A, Gebai, A, Illes, K, Piomelli, D, Nagar, B. | Deposit date: | 2018-07-01 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.998 Å) | Cite: | Molecular mechanism of activation of the immunoregulatory amidase NAAA. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5RHW
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![BU of 5rhw by Molmil](/molmil-images/mine/5rhw) | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z31222641 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, NS3 Helicase, ... | Authors: | Godoy, A.S, Mesquita, N.C.M.R, Oliva, G. | Deposit date: | 2020-05-25 | Release date: | 2020-06-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | PanDDA analysis group deposition To Be Published
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6KZK
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![BU of 6kzk by Molmil](/molmil-images/mine/6kzk) | |
5RWC
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![BU of 5rwc by Molmil](/molmil-images/mine/5rwc) | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434879 | Descriptor: | 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | Deposit date: | 2020-10-30 | Release date: | 2020-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2. Structure, 2024
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6A6P
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![BU of 6a6p by Molmil](/molmil-images/mine/6a6p) | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd)LBD in Complex with DN003316 | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside, ... | Authors: | Chin, J.W, Cho, S.J, Song, J.Y, Ha, J.H. | Deposit date: | 2018-06-29 | Release date: | 2019-07-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd)LBD in Complex with DN003316 To Be Published
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5DXZ
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![BU of 5dxz by Molmil](/molmil-images/mine/5dxz) | Crystal of AmtR from Corynebacterium glutamicum | Descriptor: | SULFATE ION, TetR family transcriptional regulator | Authors: | Palanca, C, Rubio, V. | Deposit date: | 2015-09-24 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure of AmtR, the global nitrogen regulator of Corynebacterium glutamicum, in free and DNA-bound forms. Febs J., 283, 2016
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5ZY9
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![BU of 5zy9 by Molmil](/molmil-images/mine/5zy9) | Structural basis for a tRNA synthetase | Descriptor: | (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid, Threonyl-tRNA synthase, ZINC ION | Authors: | Zhang, J. | Deposit date: | 2018-05-23 | Release date: | 2019-06-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for inhibition of
translational functions on a tRNA synthetase To Be Published
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2RBD
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![BU of 2rbd by Molmil](/molmil-images/mine/2rbd) | |
6E1A
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![BU of 6e1a by Molmil](/molmil-images/mine/6e1a) | Menin bound to M-89 | Descriptor: | (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate, Menin, praseodymium triacetate | Authors: | Stuckey, J.A. | Deposit date: | 2018-07-09 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction. J.Med.Chem., 62, 2019
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5ZQO
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![BU of 5zqo by Molmil](/molmil-images/mine/5zqo) | Tankyrase-2 in complex with compound 1a | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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5XIW
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![BU of 5xiw by Molmil](/molmil-images/mine/5xiw) | Crystal structure of T2R-TTL-Colchicine complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | Authors: | Wang, Y, Yang, J, Wang, T, Chen, L. | Deposit date: | 2017-04-27 | Release date: | 2018-04-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 2018
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6E3T
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![BU of 6e3t by Molmil](/molmil-images/mine/6e3t) | Crystal Structure of the Heterodimeric HIF-2 Complex with Antagonist T1001 | Descriptor: | (6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | Authors: | Wu, D, Su, X, Lu, J, Li, S, Hood, B, Vasile, S, Potluri, N, Diao, X, Kim, Y, Khorasanizadeh, S, Rastinejad, F. | Deposit date: | 2018-07-15 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Bidirectional modulation of HIF-2 activity through chemical ligands. Nat. Chem. Biol., 15, 2019
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7Z0N
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![BU of 7z0n by Molmil](/molmil-images/mine/7z0n) | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators | Descriptor: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | Authors: | Salgado-Polo, F, Clark, J.M, Macdonald, S.J.F, Barrett, T.N, Perrakis, A, Jamieson, A. | Deposit date: | 2022-02-23 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of a Novel Class of Autotaxin Inhibitors Based on Endogenous Allosteric Modulators. J.Med.Chem., 65, 2022
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5E5A
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![BU of 5e5a by Molmil](/molmil-images/mine/5e5a) | Crystal structure of the chromatin-tethering domain of Human cytomegalovirus IE1 protein bound to the nucleosome core particle | Descriptor: | C-terminal domain of Regulatory protein IE1, DNA (146-MER), Histone H2A, ... | Authors: | Fang, Q, Chen, P, Wang, M, Fang, J, Yang, N, Li, G, Xu, R.M. | Deposit date: | 2015-10-08 | Release date: | 2016-02-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.809 Å) | Cite: | Human cytomegalovirus IE1 protein alters the higher-order chromatin structure by targeting the acidic patch of the nucleosome Elife, 5, 2016
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6AD5
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![BU of 6ad5 by Molmil](/molmil-images/mine/6ad5) | |
7Z2I
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![BU of 7z2i by Molmil](/molmil-images/mine/7z2i) | TRYPSIN (BOVINE) COMPLEXED WITH compound 4 | Descriptor: | 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Schiering, N, Dalvit, C, Vulpetti, A. | Deposit date: | 2022-02-27 | Release date: | 2022-05-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts. Chemmedchem, 17, 2022
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5R8E
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![BU of 5r8e by Molmil](/molmil-images/mine/5r8e) | PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA | Descriptor: | Interleukin-1 beta, SULFATE ION, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-04-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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