7WHS
 
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7WHR
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7WHT
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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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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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6AU9
 | | Crystal structure of Mycobacterium tuberculosis malate synthase in complex with dioxine-phenyldiketoacid | | Descriptor: | (2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Krieger, I.V, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2017-08-31 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
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6APZ
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6ASU
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6AS6
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6BA7
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6AXB
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6BU1
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6BVL
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRAS, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6BVM
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | (2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6BVK
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | FORMIC ACID, GLYCEROL, GTPase HRas, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6C6O
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6BVI
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | 6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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6C7B
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6C2X
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6C8P
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