7X4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7x4u by Molmil](/molmil-images/mine/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
|
|
7XC1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xc1 by Molmil](/molmil-images/mine/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
|
|
8CKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ckw by Molmil](/molmil-images/mine/8ckw) | |
8CL4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cl4 by Molmil](/molmil-images/mine/8cl4) | |
8CL1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cl1 by Molmil](/molmil-images/mine/8cl1) | |
8CKZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ckz by Molmil](/molmil-images/mine/8ckz) | |
8CKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ckx by Molmil](/molmil-images/mine/8ckx) | |
8CKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cky by Molmil](/molmil-images/mine/8cky) | |
8CKV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ckv by Molmil](/molmil-images/mine/8ckv) | |
8CL3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cl3 by Molmil](/molmil-images/mine/8cl3) | |
8EJL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ejl by Molmil](/molmil-images/mine/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
|
|
8CL0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cl0 by Molmil](/molmil-images/mine/8cl0) | |
8CL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cl2 by Molmil](/molmil-images/mine/8cl2) | |
8F22
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f22 by Molmil](/molmil-images/mine/8f22) | |
4AN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4an2 by Molmil](/molmil-images/mine/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
|
|
8FIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fiu by Molmil](/molmil-images/mine/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
|
|
4ARK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ark by Molmil](/molmil-images/mine/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
|
|
4ANB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4anb by Molmil](/molmil-images/mine/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
|
|
4AN3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4an3 by Molmil](/molmil-images/mine/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
|
|
8G6L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6l by Molmil](/molmil-images/mine/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
|
|
8G6K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6k by Molmil](/molmil-images/mine/8g6k) | |
8G6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6o by Molmil](/molmil-images/mine/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
|
|
8G6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6m by Molmil](/molmil-images/mine/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
|
|
8G6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g6n by Molmil](/molmil-images/mine/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
|
|
8FZC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8fzc by Molmil](/molmil-images/mine/8fzc) | |