7AJV
 
 | | Structure of DYRK1A in complex with compound 38 | | Descriptor: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJA
 | | Structure of DYRK1A in complex with compound 28 | | Descriptor: | 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-28 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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7AJW
 | | Structure of DYRK1A in complex with compound 46 | | Descriptor: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
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6UBI
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6UCE
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6UCF
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6LCY
 | | Crystal structure of Synaptotagmin-7 C2B in complex with IP6 | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Synaptotagmin-7 | | Authors: | Zhang, Y, Zhang, X, Rao, F, Wang, C. | | Deposit date: | 2019-11-20 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | 5-IP 7 is a GPCR messenger mediating neural control of synaptotagmin-dependent insulin exocytosis and glucose homeostasis.
Nat Metab, 3, 2021
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6MQC
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6MPH
 | | Cryo-EM structure at 3.8 A resolution of HIV-1 fusion peptide-directed antibody, DF1W-a.01, elicited by vaccination of Rhesus macaques, in complex with stabilized HIV-1 Env BG505 DS-SOSIP, which was also bound to antibodies VRC03 and PGT122 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DF1W-a.01 Light chain, ... | | Authors: | Acharya, P, Xu, K, Kwong, P.D. | | Deposit date: | 2018-10-06 | | Release date: | 2019-07-24 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
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6MQM
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4XIU
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5XVF
 | | Crystal Structure of PAK4 in complex with inhibitor CZH062 | | Descriptor: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine, Serine/threonine-protein kinase PAK 4 | | Authors: | Zhao, F, Li, H. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.655 Å) | | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
J. Med. Chem., 61, 2018
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3VDD
 | | Structure of HRV2 capsid complexed with antiviral compound BTA798 | | Descriptor: | 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole, Protein VP1, Protein VP2, ... | | Authors: | Morton, C.J, Feil, S.C, Parker, M.W. | | Deposit date: | 2012-01-05 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | An Orally Available 3-Ethoxybenzisoxazole Capsid Binder with Clinical Activity against Human Rhinovirus.
ACS Med Chem Lett, 3, 2012
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6MU7
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6MUG
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6MTJ
 | | Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 in Complex with Human Antibodies 3H109L and 35O22 at 2.9 Angstrom | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lai, Y.-T, Kwong, P.D. | | Deposit date: | 2018-10-19 | | Release date: | 2019-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.336 Å) | | Cite: | Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Nat Commun, 10, 2019
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6EGC
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8TXG
 | | Crystal structure of KRAS G12D in complex with GDP and compound 8 | | Descriptor: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8TXH
 | | Crystal structure of KRAS G12D in complex with GDP and compound 14 | | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8TXE
 | | Crystal structure of KRAS G12D in complex with GDP and compound 5 | | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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7P2W
 | | E.coli GyrB24 with inhibitor LMD92 (EBL2682) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7P2M
 | | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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1NF1
 | | THE GAP RELATED DOMAIN OF NEUROFIBROMIN | | Descriptor: | PROTEIN (NEUROFIBROMIN) | | Authors: | Scheffzek, K, Ahmadian, M.R, Wiesmueller, L, Kabsch, W, Stege, P, Schmitz, F, Wittinghofer, A. | | Deposit date: | 1998-07-08 | | Release date: | 1999-07-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of the GAP-related domain from neurofibromin and its implications.
EMBO J., 17, 1998
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7OPS
 | | Crystal structure of haspin in complex with ZW282 (compound 2a) | | Descriptor: | 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline, GLYCEROL, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Anizon, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-01 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Eur.J.Med.Chem., 236, 2022
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6YBL
 | | Structure of MBP-Mcl-1 in complex with compound 9m | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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