7G8Q
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![BU of 7g8q by Molmil](/molmil-images/mine/7g8q) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1269220427 | Descriptor: | 8-(methanesulfonyl)quinoline, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.561 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G8N
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![BU of 7g8n by Molmil](/molmil-images/mine/7g8n) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1262549981 | Descriptor: | 1-anilinocyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G8V
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![BU of 7g8v by Molmil](/molmil-images/mine/7g8v) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z133716556 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.451 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G8O
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![BU of 7g8o by Molmil](/molmil-images/mine/7g8o) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1267800292 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, N-methyl-1H-indole-7-carboxamide, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.579 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G9D
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![BU of 7g9d by Molmil](/molmil-images/mine/7g9d) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with PCM-0102179-001 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.659 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G9G
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![BU of 7g9g by Molmil](/molmil-images/mine/7g9g) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with PCM-0102236-001 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, N-(2-methoxyphenyl)acetamide, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Method: | X-RAY DIFFRACTION (2.079 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7G8W
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![BU of 7g8w by Molmil](/molmil-images/mine/7g8w) | ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1416193393 | Descriptor: | 4-(5-methyl-1H-pyrazol-4-yl)piperidine, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.939 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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7FH0
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![BU of 7fh0 by Molmil](/molmil-images/mine/7fh0) | |
5HMK
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![BU of 5hmk by Molmil](/molmil-images/mine/5hmk) | HDM2 in complex with a 3,3-Disubstituted Piperidine | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | Authors: | Scapin, G. | Deposit date: | 2016-01-16 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5HVY
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![BU of 5hvy by Molmil](/molmil-images/mine/5hvy) | CDK8/CYCC IN COMPLEX WITH COMPOUND 20 | Descriptor: | CHLORIDE ION, Cyclin-C, Cyclin-dependent kinase 8, ... | Authors: | Kiefer, J.R, Schneider, E.V, Maskos, K, Bergeron, P, Koehler, M. | Deposit date: | 2016-01-28 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8. Acs Med.Chem.Lett., 7, 2016
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5I2E
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![BU of 5i2e by Molmil](/molmil-images/mine/5i2e) | Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine | Descriptor: | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine, GLYCEROL, Histidine triad nucleotide-binding protein 1 | Authors: | Strom, A.M, Finzel, B.C, Wagner, C.R. | Deposit date: | 2016-02-08 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1. Acs Med.Chem.Lett., 7, 2016
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5I89
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![BU of 5i89 by Molmil](/molmil-images/mine/5i89) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I83
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![BU of 5i83 by Molmil](/molmil-images/mine/5i83) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I2F
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![BU of 5i2f by Molmil](/molmil-images/mine/5i2f) | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS | Descriptor: | 1,2-ETHANEDIOL, 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Histidine triad nucleotide-binding protein 1 | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-02-08 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1. Acs Med.Chem.Lett., 7, 2016
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5I7U
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![BU of 5i7u by Molmil](/molmil-images/mine/5i7u) | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2016-02-18 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes. Acs Med.Chem.Lett., 7, 2016
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5I8B
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![BU of 5i8b by Molmil](/molmil-images/mine/5i8b) | CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one) | Descriptor: | (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5218 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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4G7W
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![BU of 4g7w by Molmil](/molmil-images/mine/4g7w) | |
3DBI
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![BU of 3dbi by Molmil](/molmil-images/mine/3dbi) | CRYSTAL STRUCTURE OF SUGAR-BINDING TRANSCRIPTIONAL REGULATOR (LACI FAMILY) FROM ESCHERICHIA COLI COMPLEXED WITH PHOSPHATE | Descriptor: | GLYCEROL, PHOSPHATE ION, SUGAR-BINDING TRANSCRIPTIONAL REGULATOR, ... | Authors: | Patskovsky, Y, Ozyurt, S, Freeman, J, Wu, B, Maletic, M, Koss, J, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-06-01 | Release date: | 2008-07-01 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal Structure of Sugar-Binding Transcriptional Regulator (LacI Family) from Escherichia Coli Complexed with Phosphate. To be Published
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7N44
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![BU of 7n44 by Molmil](/molmil-images/mine/7n44) | Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-06-03 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. Acs Med.Chem.Lett., 12, 2021
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7N2A
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![BU of 7n2a by Molmil](/molmil-images/mine/7n2a) | human PXR LBD bound to compound 2 | Descriptor: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | Deposit date: | 2021-05-28 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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4GIF
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![BU of 4gif by Molmil](/molmil-images/mine/4gif) | C-terminal coiled-coil domain of transient receptor potential channel TRPP3 (PKD2L1, Polycystin-L) | Descriptor: | Polycystic kidney disease 2-like 1 protein | Authors: | Yu, Y, Ulbrich, M.H, Li, M.-H, Dobbins, S, Zhang, W.K, Tong, L, Isacoff, E.Y, Yang, J. | Deposit date: | 2012-08-08 | Release date: | 2012-12-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular mechanism of the assembly of an acid-sensing receptor ion channel complex. Nat Commun, 3, 2012
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4GZA
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![BU of 4gza by Molmil](/molmil-images/mine/4gza) | Complex of mouse Plexin A2 - Semaphorin 3A - Neuropilin-1 | Descriptor: | CALCIUM ION, Neuropilin-1, Plexin-A2, ... | Authors: | Janssen, B.J.C, Malinauskas, T, Siebold, C, Jones, E.Y. | Deposit date: | 2012-09-06 | Release date: | 2012-10-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (7 Å) | Cite: | Neuropilins lock secreted semaphorins onto plexins in a ternary signaling complex. Nat.Struct.Mol.Biol., 19, 2012
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8H6T
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![BU of 8h6t by Molmil](/molmil-images/mine/8h6t) | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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8H6P
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![BU of 8h6p by Molmil](/molmil-images/mine/8h6p) | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | Ren, X. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design. Acs Med.Chem.Lett., 14, 2023
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8BCX
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![BU of 8bcx by Molmil](/molmil-images/mine/8bcx) | |