7UP4
 
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7N9V
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7N9U
 | | CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions | | Descriptor: | Capsid protein, Nanobody | | Authors: | Gerber, E.E, Digianantonio, K.M, Tripler, T.N, Smaga, S.S, Summers, B.J, Xiong, Y. | | Deposit date: | 2021-06-18 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions
To Be Published
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7F2X
 | | Crystal structure of MEK1 C121S mutant | | Descriptor: | MEK1 F11, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Fujioka, Y, Noda, N.N. | | Deposit date: | 2021-06-15 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | Qualitative differences in disease-associated MEK mutants reveal molecular signatures and aberrant signaling-crosstalk in cancer.
Nat Commun, 13, 2022
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7W4O
 | | The structure of KATP H175K mutant in pre-open state | | Descriptor: | 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Chen, L, Wang, M. | | Deposit date: | 2021-11-28 | | Release date: | 2022-06-01 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural insights into the mechanism of pancreatic K ATP channel regulation by nucleotides.
Nat Commun, 13, 2022
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7W4P
 | | The structure of KATP H175K mutant in closed state | | Descriptor: | 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Chen, L, Wang, M. | | Deposit date: | 2021-11-28 | | Release date: | 2022-06-01 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural insights into the mechanism of pancreatic K ATP channel regulation by nucleotides.
Nat Commun, 13, 2022
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7MKC
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7MN0
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7M9F
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7PQV
 | | MEK1 IN COMPLEX WITH COMPOUND 7 | | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Moebitz, H. | | Deposit date: | 2021-09-20 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
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7E75
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7E73
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7W5O
 | | Crystal structure of ERK2 with an allosteric inhibitor | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2021-11-30 | | Release date: | 2022-02-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of a novel target site for ATP-independent ERK2 inhibitors.
Biochem.Biophys.Res.Commun., 593, 2022
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7OPM
 | | Phosphorylated ERK2 in complex with ORF45 | | Descriptor: | 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | Sok, P, Remenyi, A, Alexa, A, Poti, A. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host.
Nat Commun, 13, 2022
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7MFD
 | | Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved | | Descriptor: | 14-3-3 protein zeta/delta, Dual specificity mitogen-activated protein kinase kinase 1, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ... | | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | | Deposit date: | 2021-04-09 | | Release date: | 2022-01-26 | | Last modified: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (3.66 Å) | | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
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7MFE
 | | Autoinhibited BRAF:(14-3-3)2 complex with the BRAF RBD resolved | | Descriptor: | 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf, ZINC ION | | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | | Deposit date: | 2021-04-09 | | Release date: | 2022-01-26 | | Last modified: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (4.07 Å) | | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
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7MFF
 | | Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor | | Descriptor: | (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | | Deposit date: | 2021-04-09 | | Release date: | 2022-01-26 | | Last modified: | 2022-02-09 | | Method: | ELECTRON MICROSCOPY (3.89 Å) | | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
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7S5T
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7S61
 | | Human KATP channel in open conformation, focused on Kir and one SUR, position 5 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Zhao, C, MacKinnon, R. | | Deposit date: | 2021-09-12 | | Release date: | 2021-12-01 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Molecular structure of an open human K ATP channel.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7S60
 | | Human KATP channel in open conformation, focused on Kir and one SUR, position 4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Zhao, C, MacKinnon, R. | | Deposit date: | 2021-09-12 | | Release date: | 2021-12-01 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Molecular structure of an open human K ATP channel.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7S5Z
 | | Human KATP channel in open conformation, focused on Kir and one SUR, position 3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Zhao, C, MacKinnon, R. | | Deposit date: | 2021-09-12 | | Release date: | 2021-12-01 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Molecular structure of an open human K ATP channel.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7S5Y
 | | Human KATP channel in open conformation, focused on Kir and one SUR, position 2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Zhao, C, MacKinnon, R. | | Deposit date: | 2021-09-12 | | Release date: | 2021-12-01 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Molecular structure of an open human K ATP channel.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7S5X
 | | Human KATP channel in open conformation, focused on Kir and one SUR, position 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Zhao, C, MacKinnon, R. | | Deposit date: | 2021-09-12 | | Release date: | 2021-12-01 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Molecular structure of an open human K ATP channel.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7NR9
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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