4MGF
 
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5WDF
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6UBI
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6UCE
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6UCF
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6VRW
 | | Cryo-EM structure of stabilized HIV-1 Env trimer CAP256.wk34.c80 SOSIP.RnS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Gorman, J, Kwong, P.D. | | Deposit date: | 2020-02-10 | | Release date: | 2020-03-11 | | Last modified: | 2021-10-06 | | Method: | ELECTRON MICROSCOPY (3.71 Å) | | Cite: | Structure of Super-Potent Antibody CAP256-VRC26.25 in Complex with HIV-1 Envelope Reveals a Combined Mode of Trimer-Apex Recognition.
Cell Rep, 31, 2020
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6VTT
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6SGP
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a sulfamide inhibitor GluGlu | | Descriptor: | (2~{S})-2-[[(2~{S})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Barinka, C, Shukla, S, Motlova, L. | | Deposit date: | 2019-08-05 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase Inhibitors.
J.Chem.Inf.Model., 2024
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6SKH
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor sulfamide inhibitor GluAsp | | Descriptor: | (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Motlova, L, Novakova, Z, Barinka, C. | | Deposit date: | 2019-08-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase Inhibitors.
J.Chem.Inf.Model., 2024
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5DEY
 | | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | | Authors: | Oh, A, Tam, C, Wang, W. | | Deposit date: | 2015-08-26 | | Release date: | 2016-01-27 | | Last modified: | 2016-06-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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5DFP
 | | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | | Deposit date: | 2015-08-27 | | Release date: | 2016-01-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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5XVA
 | | Crystal Structure of PAK4 in complex with inhibitor CZH216 | | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | | Authors: | Zhao, F, Li, H. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.847 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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5XVG
 | | Crystal Structure of PAK4 in complex with inhibitor CZH226 | | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, 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 (2.1 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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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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6EGC
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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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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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9RSA
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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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7AQE
 | | Structure of SARS-CoV-2 Main Protease bound to UNC-2327 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P, Meents, A. | | Deposit date: | 2020-10-21 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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4WW5
 | | Crystal structure of binary complex Bud32-Cgi121 in complex with AMPP | | Descriptor: | ACETATE ION, EKC/KEOPS complex subunit BUD32, EKC/KEOPS complex subunit CGI121, ... | | Authors: | Zhang, W. | | Deposit date: | 2014-11-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Crystal structures of the Gon7/Pcc1 and Bud32/Cgi121 complexes provide a model for the complete yeast KEOPS complex.
Nucleic Acids Res., 43, 2015
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4WW9
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4WQ5
 | | YgjD(V85E)-YeaZ heterodimer in complex with ATP | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, FE (III) ION, ... | | Authors: | Zhang, W. | | Deposit date: | 2014-10-21 | | Release date: | 2015-01-28 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The ATP-mediated formation of the YgjD-YeaZ-YjeE complex is required for the biosynthesis of tRNA t6A in Escherichia coli.
Nucleic Acids Res., 43, 2015
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