6ZOS
 
 | | Oestrogen receptor ligand binding domain in complex with compound 18 | | Descriptor: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
|
|
7QVJ
 | | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
|
|
7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
|
|
5L6Y
 | | il13 in complex with tralokinumab | | Descriptor: | FORMIC ACID, Interleukin-13, tralokinumab FAb digest VH, ... | | Authors: | Breed, J. | | Deposit date: | 2016-06-01 | | Release date: | 2016-12-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Characterisation Reveals Mechanism of IL-13-Neutralising Monoclonal Antibody Tralokinumab as Inhibition of Binding to IL-13R alpha 1 and IL-13R alpha 2.
J. Mol. Biol., 429, 2017
|
|
6ZOQ
 | | Oestrogen receptor ligand binding domain in complex with compound 16 | | Descriptor: | Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
|
|
6ZOR
 | | Oestrogen receptor ligand binding domain in complex with compound 28 | | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
|
|
6SUO
 | | ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6) | | Descriptor: | (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2019-09-16 | | Release date: | 2019-10-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
|
|
6SLG
 | | HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | | Authors: | Breed, J, Phillips, C. | | Deposit date: | 2019-08-19 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
|
|
6SQ0
 | |
4V01
 | | FGFR1 in complex with ponatinib (co-crystallisation). | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
|
|
4V05
 | | FGFR1 in complex with AZD4547. | | Descriptor: | 1,2-ETHANEDIOL, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, PFEIFFER SYNDROME), ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
|
|
6FCF
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | | Descriptor: | 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
|
|
6FCK
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
|
|
6FC8
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
|
|
7O83
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2021-04-14 | | Release date: | 2022-04-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
|
|
8B78
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2022-09-29 | | Release date: | 2023-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
|
|
4V04
 | | FGFR1 in complex with ponatinib. | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-09-10 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
|
|
8B6I
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
|
|
4UXQ
 | | FGFR4 in complex with Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 4, SULFATE ION | | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | | Deposit date: | 2014-08-27 | | Release date: | 2014-12-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4
Structure, 22, 2014
|
|
5FSO
 | | MTH1 substrate recognition: Complex with a methylaminopyrimidinedione. | | Descriptor: | 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2017-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | MTH1 Substrate Recognition--An Example of Specific Promiscuity.
PLoS ONE, 11, 2016
|
|
5FSM
 | | MTH1 substrate recognition: Complex with a methylbenzimidazolyl acetamide. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
|
|
5FSI
 | | MTH1 substrate recognition: Complex with 8-oxo-dGTP. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
|
|
5FSN
 | | MTH1 substrate recognition: Complex with a aminomethylpyrimidinyl oxypropanol. | | Descriptor: | 3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, ACETATE ION, ... | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
|
|
5FSK
 | | MTH1 substrate recognition: Complex with 8-oxo-dGTP. | | Descriptor: | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 8-OXO-ADENOSINE-5'-TRIPHOSPHATE, ACETATE ION | | Authors: | Nissink, J.W.M, Bista, M, Breed, J, Carter, N, Embrey, K, Read, J, Phillips, C, Winter, J.J. | | Deposit date: | 2016-01-06 | | Release date: | 2016-07-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Mth1 Substrate Recognition--an Example of Specific Promiscuity.
Plos One, 11, 2016
|
|
6H47
 | | Human KRAS in complex with darpin K19 | | Descriptor: | GTPase KRas, SULFATE ION, darpin K19 | | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | | Deposit date: | 2018-07-20 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
|
|
