7VV8
 
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7VV9
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7VVB
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7VVG
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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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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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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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7XKJ
 | | Kras-G12D-GDP-MRTX1133 by FIB-MicroED | | Descriptor: | 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}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, KRAS proto-oncogene, ... | | Authors: | Li, X.M. | | Deposit date: | 2022-04-19 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | ELECTRON CRYSTALLOGRAPHY (3 Å) | | Cite: | Kras-G12D-GDP-MRTX1133 by FIB-MicroED
To Be Published
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7XQV
 | | The complex of nanobody Rh57 binding to GTP-bound RhoA active form | | Descriptor: | ALANINE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Zhang, Y.R, Liu, R, Ding, Y. | | Deposit date: | 2022-05-09 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structural insights into the binding of nanobody Rh57 to active RhoA-GTP.
Biochem.Biophys.Res.Commun., 616, 2022
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7Y4A
 | | Crystal structure of human ELMO1 RBD-RhoG complex | | Descriptor: | Engulfment and cell motility protein 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Tsuda, K, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2022-06-14 | | Release date: | 2023-03-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Targeting Ras-binding domain of ELMO1 by computational nanobody design.
Commun Biol, 6, 2023
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7YCC
 | | KRas G12C in complex with Compound 5c | | Descriptor: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y. | | Deposit date: | 2022-07-01 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
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7YCE
 | | KRas G12C in complex with Compound 7b | | Descriptor: | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y. | | Deposit date: | 2022-07-01 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
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7YPZ
 | | Zafirlukast in complex with CRM1-Ran-RanBP1 | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2022-08-05 | | Release date: | 2023-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Searching for Novel Noncovalent Nuclear Export Inhibitors through a Drug Repurposing Approach.
J.Med.Chem., 66, 2023
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7YUZ
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 | | Descriptor: | AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ... | | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.878 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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7YV1
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ... | | Authors: | Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
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821P
 | | THREE-DIMENSIONAL STRUCTURES AND PROPERTIES OF A TRANSFORMING AND A NONTRANSFORMING GLYCINE-12 MUTANT OF P21H-RAS | | Descriptor: | C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Scheidig, A.J, Krengel, U, Pai, E.F, Kabsch, W, Wittinghofer, A, Goody, R.S. | | Deposit date: | 1993-03-29 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structures and properties of a transforming and a nontransforming glycine-12 mutant of p21H-ras.
Biochemistry, 32, 1993
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8A4A
 | | Structure of human Rep15 in complex with bovine Rab3C. | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Rab15 effector protein, ... | | Authors: | Rai, A, Vetter, I.R, Goody, R.S. | | Deposit date: | 2022-06-10 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector.
Nat Commun, 13, 2022
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8A4B
 | | Structure of human Rep15:Rab3B_Q81L complex. | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Rab15 effector protein, ... | | Authors: | Rai, A, Vetter, I.R, Goody, R.S. | | Deposit date: | 2022-06-10 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector.
Nat Commun, 13, 2022
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8A4C
 | | Structure of human Rep15:Rab3B complex. | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Rab15 effector protein, ... | | Authors: | Rai, A, Vetter, I.R, Goody, R.S. | | Deposit date: | 2022-06-10 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector.
Nat Commun, 13, 2022
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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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8ALK
 | | Structure of the Legionella phosphocholine hydrolase Lem3 in complex with its substrate Rab1 | | Descriptor: | 2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxyethyl-[3-(2-chloranylethanoylamino)propyl]-dimethyl-azanium, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kaspers, M.S, Pett, C, Hedberg, C, Itzen, A, Pogenberg, V. | | Deposit date: | 2022-08-01 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dephosphocholination by Legionella effector Lem3 functions through remodelling of the switch II region of Rab1b.
Nat Commun, 14, 2023
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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: | 2024-01-31 | | 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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