7X4U
 
 | | Crystal structure of ERK2 with an allosteric inhibitor 2 | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis for producing allosteric ERK2 inhibitors
To Be Published
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7XC1
 | | Crystal structure of ERK2 with an allosteric inhibitor 3 | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Yoshida, M, Kinoshita, T. | | Deposit date: | 2022-03-22 | | Release date: | 2023-03-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural basis for ERK2 allosteric inhibitors.
To Be Published
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8CKW
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8CL4
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8CL1
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8CKZ
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8CKX
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8CKY
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8CKV
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8CL3
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8EJL
 | | Structure of HIV-1 capsid declination in complex with CPSF6-FG peptide | | Descriptor: | Cleavage and polyadenylation specificity factor subunit 6, HIV-1 capsid protein | | Authors: | Pornillos, O, Ganser-Pornillos, B.K, Schirra, R.T, dos Santos, N.F.B. | | Deposit date: | 2022-09-17 | | Release date: | 2023-02-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | A molecular switch modulates assembly and host factor binding of the HIV-1 capsid.
Nat.Struct.Mol.Biol., 30, 2023
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8CL0
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8CL2
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8F22
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4AN2
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-14 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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8FIU
 | | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | | Descriptor: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Nolte, R.T. | | Deposit date: | 2022-12-16 | | Release date: | 2023-02-15 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold.
J.Med.Chem., 66, 2023
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4ARK
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | | Descriptor: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | | Authors: | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | | Deposit date: | 2012-04-24 | | Release date: | 2013-03-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories
Bioorg.Med.Chem.Lett., 23, 2013
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4ANB
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-16 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4AN3
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | | Authors: | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | Deposit date: | 2012-03-15 | | Release date: | 2012-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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8G6L
 | | HIV-1 capsid lattice bound to IP6, pH 6.2 | | Descriptor: | Capsid protein | | Authors: | Highland, C.M, Dick, R.A. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-03 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6K
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8G6O
 | | HIV-1 capsid lattice bound to IP6 and Lenacapavir | | Descriptor: | Capsid protein | | Authors: | Highland, C.M, Dick, R.A. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-03 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6M
 | | HIV-1 CA lattice bound to IP6, pH 7.4 | | Descriptor: | Capsid protein | | Authors: | Highland, C.M, Dick, R.A. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-03 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8G6N
 | | HIV-1 capsid lattice bound to dNTPs | | Descriptor: | Capsid protein | | Authors: | Highland, C.M, Dick, R.A. | | Deposit date: | 2023-02-15 | | Release date: | 2023-05-03 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural insights into HIV-1 polyanion-dependent capsid lattice formation revealed by single particle cryo-EM.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FZC
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