7O9T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o9t by Molmil](/molmil-images/mine/7o9t) | |
8DGM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dgm by Molmil](/molmil-images/mine/8dgm) | 14-3-3 epsilon bound to phosphorylated PEAK1 (pT1165) peptide | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Inactive tyrosine-protein kinase PEAK1 | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | Deposit date: | 2022-06-24 | Release date: | 2023-06-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling. Nat Commun, 14, 2023
|
|
6AUR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6aur by Molmil](/molmil-images/mine/6aur) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-09-01 | Release date: | 2018-07-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
|
|
6OYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oyw by Molmil](/molmil-images/mine/6oyw) | ASK1 kinase domain in complex with Compound 11 | Descriptor: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase 5 | Authors: | Marcotte, D.J. | Deposit date: | 2019-05-15 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.603 Å) | Cite: | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors. J.Med.Chem., 62, 2019
|
|
7OF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7of9 by Molmil](/molmil-images/mine/7of9) | Keap1 kelch domain bound to a small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, [(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
|
|
6V19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v19 by Molmil](/molmil-images/mine/6v19) | immune receptor complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fibrinogen beta 72,74cit69-81, GLYCEROL, ... | Authors: | Lim, J.J, Rossjohn, J. | Deposit date: | 2019-11-20 | Release date: | 2020-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The shared susceptibility epitope of HLA-DR4 binds citrullinated self-antigens and the TCR. Sci Immunol, 6, 2021
|
|
6AV5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6av5 by Molmil](/molmil-images/mine/6av5) | Structure of human neuronal nitric oxide synthase R354A/G356D mutant heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-09-01 | Release date: | 2018-07-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
|
|
6B03
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b03 by Molmil](/molmil-images/mine/6b03) | |
8PEB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8peb by Molmil](/molmil-images/mine/8peb) | |
8DGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dgp by Molmil](/molmil-images/mine/8dgp) | 14-3-3 epsilon bound to phosphorylated PEAK3 (pS69) peptide | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Phosphorylated PEAK3 (pS69) peptide, ... | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | Deposit date: | 2022-06-24 | Release date: | 2023-06-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling. Nat Commun, 14, 2023
|
|
6V1J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v1j by Molmil](/molmil-images/mine/6v1j) | Structure of KPC-2 bound to QPX7728 at 1.30 A | Descriptor: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2019-11-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases. J.Med.Chem., 63, 2020
|
|
6AW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6aw4 by Molmil](/molmil-images/mine/6aw4) | 1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Catechol O-methyltransferase, GLYCEROL, ... | Authors: | Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J. | Deposit date: | 2017-09-05 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution To be published
|
|
8PW1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pw1 by Molmil](/molmil-images/mine/8pw1) | Structure of human UCHL1 in complex with CG341 inhibitor | Descriptor: | (2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Authors: | Grethe, C, Gersch, M. | Deposit date: | 2023-07-19 | Release date: | 2024-01-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1. Angew.Chem.Int.Ed.Engl., 63, 2024
|
|
6OZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ozo by Molmil](/molmil-images/mine/6ozo) | |
7O5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o5r by Molmil](/molmil-images/mine/7o5r) | Crystal structure of holo-SwHPA-Mn (hydroxyketoacid aldolase) from Sphingomonas wittichii RW1 | Descriptor: | BROMIDE ION, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | Deposit date: | 2021-04-09 | Release date: | 2022-10-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
6V1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6v1p by Molmil](/molmil-images/mine/6v1p) | Structure of VIM-2 bound to QPX7728 at 1.20 A | Descriptor: | (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, ACETATE ION, Beta-lactamase class B VIM-2, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2019-11-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases. J.Med.Chem., 63, 2020
|
|
7T1D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t1d by Molmil](/molmil-images/mine/7t1d) | Human SIRT2 in complex with small molecule 359 | Descriptor: | 1,2-ETHANEDIOL, 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline, DIMETHYL SULFOXIDE, ... | Authors: | Kulp, J.L, Remiszewski, S, Todd, M, Chiang, L.W. | Deposit date: | 2021-12-01 | Release date: | 2023-05-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity. J.Clin.Invest., 133, 2023
|
|
7O9R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o9r by Molmil](/molmil-images/mine/7o9r) | Crystal structure of holo-H44A mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1 | Descriptor: | BROMIDE ION, DI(HYDROXYETHYL)ETHER, HpcH/HpaI aldolase, ... | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | Deposit date: | 2021-04-16 | Release date: | 2022-10-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
8PEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8pea by Molmil](/molmil-images/mine/8pea) | |
7O9Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o9z by Molmil](/molmil-images/mine/7o9z) | Crystal structure of Human Menin in complex with BD-08 | Descriptor: | (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Groves, M.R, Gao, K. | Deposit date: | 2021-04-18 | Release date: | 2022-07-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.979 Å) | Cite: | Crystal structure of Human Menin in complex with BD-08 To Be Published
|
|
7ST5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7st5 by Molmil](/molmil-images/mine/7st5) | Structure of Fab CC-95251 in complex with SIRP-alpha | Descriptor: | 1,2-ETHANEDIOL, Fab CC-95251 anti-SIRP-alpha heavy chain, Fab CC-95251 anti-SIRP-alpha light chain, ... | Authors: | Fenalti, G. | Deposit date: | 2021-11-12 | Release date: | 2023-05-17 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Preclinical Activity of BMS-986351, an Antibody to SIRP alpha That Enhances Macrophage-mediated Tumor Phagocytosis When Combined with Opsonizing Antibodies. Cancer Res Commun, 4, 2024
|
|
7O9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o9x by Molmil](/molmil-images/mine/7o9x) | |
6B14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b14 by Molmil](/molmil-images/mine/6b14) | Crystal structure of Spinach RNA aptamer in complex with Fab BL3-6S97N | Descriptor: | Heavy chain of Fab BL3-6S97N, Light chain of Fab BL3-6S97N, MAGNESIUM ION, ... | Authors: | DasGupta, S, Shelke, S.A, Piccirilli, J.A. | Deposit date: | 2017-09-16 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Affinity maturation of a portable Fab-RNA module for chaperone-assisted RNA crystallography. Nucleic Acids Res., 46, 2018
|
|
7O5W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o5w by Molmil](/molmil-images/mine/7o5w) | Crystal structure of holo-F210W mutant of Hydroxy ketone aldolase (SwHKA)from Sphingomonas wittichii RW1 | Descriptor: | BROMIDE ION, DI(HYDROXYETHYL)ETHER, HpcH/HpaI aldolase, ... | Authors: | Laustsen, J, Justo, I, Marsden, S.R, Hanefeld, U, Bento, I. | Deposit date: | 2021-04-09 | Release date: | 2022-10-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Substrate Induced Movement of the Metal Cofactor between Active and Resting State. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7SQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sqb by Molmil](/molmil-images/mine/7sqb) | PPAR gamma LBD bound to Inverse Agonist SR10221 | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | Deposit date: | 2021-11-05 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles. Acs Chem.Biol., 18, 2023
|
|