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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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