8DNK
 
 | | Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6 | | Descriptor: | 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8DNI
 | | Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 | | Descriptor: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8DNJ
 | | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | | Descriptor: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8CX5
 | | Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R) | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Zhang, Z, Morstein, J, Ecker, A, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Chemoselective Covalent Modification of K-Ras(G12R) with a Small Molecule Electrophile.
J.Am.Chem.Soc., 144, 2022
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7USD
 | | Cryo-EM structure of D-site Rac1-bound WAVE Regulatory Complex | | Descriptor: | Abl interactor 2, Cytoplasmic FMR1-interacting protein 1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Ding, B, Yang, S, Chen, B, Chowdhury, S. | | Deposit date: | 2022-04-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures reveal a key mechanism of WAVE regulatory complex activation by Rac1 GTPase.
Nat Commun, 13, 2022
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8DYO
 | | Cryo-EM structure of Importin-4 bound to RanGTP | | Descriptor: | GTP-binding nuclear protein GSP1/CNR1, GUANOSINE-5'-TRIPHOSPHATE, Importin-4, ... | | Authors: | Bernardes, N.E, Fung, H.Y.J, Li, Y, Chen, Z, Chook, Y.M. | | Deposit date: | 2022-08-04 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (7.1 Å) | | Cite: | Structure of IMPORTIN-4 bound to the H3-H4-ASF1 histone-histone chaperone complex.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7USE
 | | Cryo-EM structure of WAVE regulatory complex with Rac1 bound on both A and D site | | Descriptor: | Abl interactor 2, Cytoplasmic FMR1-interacting protein 1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Ding, B, Yang, S, Chen, B, Chowdhury, S. | | Deposit date: | 2022-04-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures reveal a key mechanism of WAVE regulatory complex activation by Rac1 GTPase.
Nat Commun, 13, 2022
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7EQ2
 | | Crystal structure of GDP-bound Rab1a-T75D | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, COBALT HEXAMMINE(III), ... | | Authors: | Cao, Y.L, Gu, D.D, Gao, S. | | Deposit date: | 2021-04-28 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55090284 Å) | | Cite: | Aurora kinase A-mediated phosphorylation triggers structural alteration of Rab1A to enhance ER complexity during mitosis
Nat.Struct.Mol.Biol., 2024
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8AFB
 | | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Boettcher, J, Kessler, D. | | Deposit date: | 2022-07-16 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AFC
 | | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | | Descriptor: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Boettcher, J, Kessler, D. | | Deposit date: | 2022-07-16 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AFD
 | | CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | | Descriptor: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | | Authors: | Boettcher, J, Kessler, D. | | Deposit date: | 2022-07-16 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.633 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2022-03-08 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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8AQ5
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 | | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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8AQ7
 | | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | | Descriptor: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostermann, N. | | Deposit date: | 2022-08-11 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors.
J.Med.Chem., 65, 2022
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8BNT
 | | The DH domain of ARHGEF2 bound to RhoA | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, Rho guanine nucleotide exchange factor 2, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Grosjean, H, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2022-11-25 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The DH domain of ARHGEF2 bound to RhoA
To Be Published
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7W5R
 | | KRAS G12V and peptide complex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, LEU-TYR-ASP-VAL-ALA, ... | | Authors: | Kim, H.J, Han, C.W, Jang, S.B. | | Deposit date: | 2021-11-30 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.87 Å) | | Cite: | Structural basis of the oncogenic KRAS mutant and GJ101 complex.
Biochem.Biophys.Res.Commun., 641, 2023
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8ETD
 | | Crystal Structure of Schizosaccharomyces pombe Rho1 | | Descriptor: | GTP-binding protein rho1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Huang, Q, Xie, J, Seetharaman, J. | | Deposit date: | 2022-10-16 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Crystal Structure of Schizosaccharomyces pombe Rho1 Reveals Its Evolutionary Relationship with Other Rho GTPases.
Biology (Basel), 11, 2022
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7T1F
 | | Crystal structure of GDP-bound T50I mutant of human KRAS4B | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Zhang, Y, Zhang, C. | | Deposit date: | 2021-12-01 | | Release date: | 2022-12-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analyses of a germline KRAS T50I mutation provide insights into Raf activation.
JCI Insight, 8, 2023
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7TAM
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7QSC
 | | GTPase IN COMPLEX WITH GDP.MGF3- | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Rho GTPase-activating protein 1, ... | | Authors: | Baumann, P, Jin, Y. | | Deposit date: | 2022-01-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | GTPase IN COMPLEX WITH GDP.MGF3-
To Be Published
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7QTM
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7WZC
 | | An open conformation Form2 of switch II for RhoA GDP-bound state | | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Jiang, H, Luo, C. | | Deposit date: | 2022-02-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79944921 Å) | | Cite: | A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region.
J.Struct.Biol., 215, 2023
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7WZA
 | | An open conformation Form 1 of switch II for RhoA | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Transforming protein RhoA | | Authors: | Jiang, H, Luo, C. | | Deposit date: | 2022-02-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.50028777 Å) | | Cite: | A RhoA structure with switch II flipped outward revealed the conformational dynamics of switch II region.
J.Struct.Biol., 215, 2023
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8I5W
 | | Crystal structure of the DHR-2 domain of DOCK10 in complex with Rac1 | | Descriptor: | Dedicator of cytokinesis protein 10, Ras-related C3 botulinum toxin substrate 1, SULFATE ION | | Authors: | Kukimoto-Niino, M, Mishima-Tsumagari, C, Ihara, K, Fukui, Y, Yokoyama, S, Shirouzu, M. | | Deposit date: | 2023-01-26 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.432 Å) | | Cite: | Structural basis for the dual GTPase specificity of the DOCK10 guanine nucleotide exchange factor.
Biochem.Biophys.Res.Commun., 653, 2023
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8I5V
 | | DOCK10 mutant L1903Y complexed with Rac1 | | Descriptor: | Dedicator of cytokinesis protein 10, Ras-related C3 botulinum toxin substrate 1, SULFATE ION | | Authors: | Kukimoto-Niino, M, Mishima-Tsumagari, C, Ihara, K, Fukui, Y, Yokoyama, S, Shirouzu, M. | | Deposit date: | 2023-01-26 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.726 Å) | | Cite: | Structural basis for the dual GTPase specificity of the DOCK10 guanine nucleotide exchange factor.
Biochem.Biophys.Res.Commun., 653, 2023
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