6S9C
 
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide | | Authors: | Bader, G. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
|
|
6SCM
 | | SOS1 in Complex with Inhibitor BI-3406 | | Descriptor: | 1,2-ETHANEDIOL, IMIDAZOLE, Son of sevenless homolog 1, ... | | Authors: | Kessler, D, Fischer, G, Ramharter, J. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.866 Å) | | Cite: | BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition.
Cancer Discov, 11, 2021
|
|
6S9D
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor | | Authors: | Bader, G. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
|
|
6RJ6
 | | Crystal structure of PHGDH in complex with BI-4924 | | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
|
|
6CWA
 | |
3TW5
 | | Crystal structure of the GP42 transglutaminase from Phytophthora sojae | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Transglutaminase elicitor | | Authors: | Reiss, K, Kirchner, E, Zocher, G, Stehle, T. | | Deposit date: | 2011-09-21 | | Release date: | 2011-10-12 | | Last modified: | 2020-10-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural and Phylogenetic Analyses of the GP42 Transglutaminase from Phytophthora sojae Reveal an Evolutionary Relationship between Oomycetes and Marine Vibrio Bacteria.
J.Biol.Chem., 286, 2011
|
|
7AVI
 | | Crystal structure of SOS1 in complex with compound 2 | | Descriptor: | 3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide, Son of sevenless homolog 1 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7AVT
 | | Crystal structure of SOS1 in complex with compound 7 | | Descriptor: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7AVS
 | | Crystal structure of SOS1 in complex with compound 6 | | Descriptor: | 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7AVV
 | | Crystal structure of SOS1 in complex with compound 9 | | Descriptor: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7AVU
 | | Crystal structure of SOS1 in complex with compound 8 | | Descriptor: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7AVL
 | | Crystal structure of SOS1 in complex with compound 4 | | Descriptor: | 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-11-05 | | Release date: | 2021-03-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
J.Med.Chem., 64, 2021
|
|
7ACF
 | | CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D. | | Deposit date: | 2020-09-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers.
Proc. Natl. Acad. Sci. U.S.A., 117, 2020
|
|
6GJ6
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6GJ8
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6TJ6
 | |
6TJ7
 | | T. gondii myosin A trimeric complex | | Descriptor: | 1,3-PROPANDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Pazicky, S, Loew, C. | | Deposit date: | 2019-11-25 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural role of essential light chains in the apicomplexan glideosome.
Commun Biol, 3, 2020
|
|
6TJ5
 | | T. gondii myosin A trimeric complex with ELC1 | | Descriptor: | CALCIUM ION, CHLORIDE ION, Calmodulin, ... | | Authors: | Pazicky, S, Loew, C. | | Deposit date: | 2019-11-25 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Structural role of essential light chains in the apicomplexan glideosome.
Commun Biol, 3, 2020
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6GJ5
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6GJ7
 | | CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | | Deposit date: | 2018-05-16 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Drugging an undruggable pocket on KRAS.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6OAL
 | | Structure of human PARG complexed with JA2120 | | Descriptor: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | | Authors: | Brosey, C.A, Ahmed, Z, Warden, S, Tainer, J.A. | | Deposit date: | 2019-03-16 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
|
|
