8BE3
 
 | | Crystal structure of KRasG12V-Nanobody84 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Fischer, B, Wohlkonig, A, Steyaert, J. | | Deposit date: | 2022-10-21 | | Release date: | 2023-11-01 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Allosteric nanobodies to study the interactions between SOS1 and RAS.
Nat Commun, 15, 2024
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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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8FMJ
 | | Crystal structure of human KRAS in space group R32 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FMK
 | | Crystal structure of human KRAS with extended switch I loop | | Descriptor: | CHLORIDE ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8UX1
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8FMI
 | | Crystal structure of human KRAS at 1.12 A | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8BOS
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8SU8
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8T7V
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8FJH
 | | Crystal structure of RalA in a covalent complex with SOF-531 | | Descriptor: | 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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8FJI
 | | Crystal structure of RalA in a covalent complex with SOF-367 | | Descriptor: | 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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8QW7
 | | Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
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8QVU
 | | Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
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8QU8
 | | PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 | | Descriptor: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Fischer, G, Peter, D, Arce-Solano, S. | | Deposit date: | 2023-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
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8QUG
 | | KRAS-G12C in Complex with Compound 1 | | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Fischer, G, Kratochvil, B. | | Deposit date: | 2023-10-16 | | Release date: | 2023-12-06 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
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8QW6
 | | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting cancer with small molecule pan-KRAS degraders
Science, 2024
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8T09
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8UN5
 | | KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) | | Descriptor: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8UN3
 | | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | | Authors: | Ultsch, M.H. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8UN4
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8HQ4
 | | B27 in complex with CRM1-Ran-RanBP1 | | Descriptor: | 3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid, CHLORIDE ION, CRM1 isoform 1, ... | | Authors: | Lei, Y, Sun, Q. | | Deposit date: | 2022-12-13 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | B27 in complex with CRM1-Ran-RanBP1
To Be Published
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8HQ5
 | | G6 in complex with CRM1-Ran-RanBP1 | | Descriptor: | 3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2022-12-13 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | F1 in complex with CRM1-Ran-RanBP1
To Be Published
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8HUG
 | | F1 in complex with CRM1-Ran-RanBP1 | | Descriptor: | 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid, CHLORIDE ION, CRM1 isoform 1, ... | | Authors: | Sun, Q, Lei, Y. | | Deposit date: | 2022-12-23 | | Release date: | 2023-12-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors.
J.Med.Chem., 66, 2023
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