8VCN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vcn by Molmil](/molmil-images/mine/8vcn) | GluER mutant - W66F F269Y Q293T F68Y T36E P263L | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Jeffrey, P.D, Sorigue, D.R, Liu, Y, Hyster, T.K. | Deposit date: | 2023-12-14 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Asymmetric Synthesis of alpha-Chloroamides via Photoenzymatic Hydroalkylation of Olefins. J.Am.Chem.Soc., 146, 2024
|
|
8USS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uss by Molmil](/molmil-images/mine/8uss) | IL17A complexed to Compound 7 | Descriptor: | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, Interleukin-17A | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
|
|
8USR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8usr by Molmil](/molmil-images/mine/8usr) | IL17A homodimer complexed to Compound 23 | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
|
|
8V99
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v99 by Molmil](/molmil-images/mine/8v99) | GII.26 Leon 4509 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Capsid protein VP1, ... | Authors: | Kher, G, Reese, T, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
8V97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v97 by Molmil](/molmil-images/mine/8v97) | GII.17 CS-E1 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, Capsid protein VP1, DI(HYDROXYETHYL)ETHER | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
3ZKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zka by Molmil](/molmil-images/mine/3zka) | CRYSTAL STRUCTURE OF PNEUMOCOCCAL SURFACE ANTIGEN PSAA D280N IN THE METAL-BOUND, OPEN STATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | Authors: | Counago, R.M, Ween, M.P, Bajaj, M, Zuegg, J, Cooper, M.A, McEwan, A.G, Paton, J.C, Kobe, B, McDevitt, C.A. | Deposit date: | 2013-01-22 | Release date: | 2013-11-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Imperfect coordination chemistry facilitates metal ion release in the Psa permease. Nat. Chem. Biol., 10, 2014
|
|
3ZK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zk7 by Molmil](/molmil-images/mine/3zk7) | CRYSTAL STRUCTURE OF PNEUMOCOCCAL SURFACE ANTIGEN PSAA IN THE METAL-FREE, OPEN STATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | Authors: | Counago, R.M, Ween, M.P, Bajaj, M, Zuegg, J, Cooper, M.A, McEwan, A.G, Paton, J.C, Kobe, B, McDevitt, C.A. | Deposit date: | 2013-01-22 | Release date: | 2013-11-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Imperfect coordination chemistry facilitates metal ion release in the Psa permease. Nat. Chem. Biol., 10, 2014
|
|
8W0Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w0q by Molmil](/molmil-images/mine/8w0q) | Pembrolizumab CDR-H3 Loop Mimic | Descriptor: | Pembrolizumab CDR-H3 Loop Mimic | Authors: | Feig, M, Roche, S.P. | Deposit date: | 2024-02-14 | Release date: | 2024-07-03 | Last modified: | 2024-07-31 | Method: | SOLUTION NMR | Cite: | De Novo Synthesis and Structural Elucidation of CDR-H3 Loop Mimics. Acs Chem.Biol., 19, 2024
|
|
8V9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v9a by Molmil](/molmil-images/mine/8v9a) | GII.NA1 Loreto 1257 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, Capsid protein VP1 | Authors: | Kher, G, Kim, I, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
8V96
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v96 by Molmil](/molmil-images/mine/8v96) | GII.14 M7 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, Capsid protein VP1 | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
8V95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v95 by Molmil](/molmil-images/mine/8v95) | GII.8 Amsterdam norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, Capsid protein (Fragment) | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
8V98
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v98 by Molmil](/molmil-images/mine/8v98) | GII.24 Loreto 1972 norovirus protruding domain | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Capsid protein VP1 | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | Deposit date: | 2023-12-07 | Release date: | 2024-06-19 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses. J.Virol., 98, 2024
|
|
7AD6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ad6 by Molmil](/molmil-images/mine/7ad6) | Crystal structure of human complement C5 in complex with the K92 bovine knob domain peptide. | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CYSTEINE, ... | Authors: | Macpherson, A, van den Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | Deposit date: | 2020-09-14 | Release date: | 2021-03-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | The allosteric modulation of Complement C5 by knob domain peptides. Elife, 10, 2021
|
|
7AD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ad7 by Molmil](/molmil-images/mine/7ad7) | Crystal structure of human complement C5 in complex with the K8 bovine knob domain peptide. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Macpherson, A, van den Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | Deposit date: | 2020-09-14 | Release date: | 2021-03-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The allosteric modulation of Complement C5 by knob domain peptides. Elife, 10, 2021
|
|
6ZUI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zui by Molmil](/molmil-images/mine/6zui) | Crystal structure of the Cys-Ser mutant of the cpYFP-based biosensor for hypochlorous acid | Descriptor: | HTH-type transcriptional repressor NemR,Green fluorescent protein,Green fluorescent protein,HTH-type transcriptional repressor NemR | Authors: | Tossounian, M.A, Van Molle, I, Messens, J. | Deposit date: | 2020-07-23 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.200082 Å) | Cite: | Hypocrates is a genetically encoded fluorescent biosensor for (pseudo)hypohalous acids and their derivatives. Nat Commun, 13, 2022
|
|
7AGR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7agr by Molmil](/molmil-images/mine/7agr) | |
7AGS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ags by Molmil](/molmil-images/mine/7ags) | |
7AGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7agp by Molmil](/molmil-images/mine/7agp) | Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, Mycocerosic acid synthase | Authors: | Brison, Y, Nahoum, V, Mourey, L, Maveyraud, L. | Deposit date: | 2020-09-23 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol., 15, 2020
|
|
7AHB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ahb by Molmil](/molmil-images/mine/7ahb) | Acyltransferase domain of the polyketide synthase PpsC of Mycobacterium tuberculosis | Descriptor: | GLYCEROL, Phthiocerol synthesis polyketide synthase type I PpsC, SODIUM ION, ... | Authors: | Faille, A, Mourey, L, Pedelacq, J.D. | Deposit date: | 2020-09-24 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol., 15, 2020
|
|
7AKC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7akc by Molmil](/molmil-images/mine/7akc) | Structure of the of AcylTransferase domain of phenolphthiocerol/phtiocerol synthase A from Mycobacterium bovis (BCG) | Descriptor: | Phenolpthiocerol synthesis type-I polyketide synthase ppsA, SODIUM ION | Authors: | Brison, Y, Nahoum, V, Mourey, L, Maveyraud, L. | Deposit date: | 2020-09-30 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol., 15, 2020
|
|
7AGT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7agt by Molmil](/molmil-images/mine/7agt) | |
7AGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7agu by Molmil](/molmil-images/mine/7agu) | Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated with MethylMalonyl-coenzyme A | Descriptor: | 1,2-ETHANEDIOL, METHYLMALONIC ACID, Mycocerosic acid synthase | Authors: | Brison, Y, Mourey, L, Maveyraud, L. | Deposit date: | 2020-09-23 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases. Acs Chem.Biol., 15, 2020
|
|
7AVY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7avy by Molmil](/molmil-images/mine/7avy) | MerTK kinase domain in complex with quinazoline-based inhbitor | Descriptor: | N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
|
|
7AVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7avx by Molmil](/molmil-images/mine/7avx) | MerTK kinase domain in complex with NPS-1034 | Descriptor: | 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
|
|
7AW2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7aw2 by Molmil](/molmil-images/mine/7aw2) | MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library | Descriptor: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine, Tyrosine-protein kinase Mer | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | Deposit date: | 2020-11-06 | Release date: | 2021-03-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy. J.Med.Chem., 64, 2021
|
|