6NAG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nag by Molmil](/molmil-images/mine/6nag) | |
6S4P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s4p by Molmil](/molmil-images/mine/6s4p) | The crystal structure of glycogen phosphorylase in complex with 13 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2019-06-28 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design. Bioorg.Med.Chem., 28, 2020
|
|
5MQV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mqv by Molmil](/molmil-images/mine/5mqv) | Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide | Descriptor: | 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Brunstein, E, Baumann, U. | Deposit date: | 2016-12-20 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK. Molecules, 22, 2017
|
|
6O18
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o18 by Molmil](/molmil-images/mine/6o18) | |
6GVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gvi by Molmil](/molmil-images/mine/6gvi) | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | Descriptor: | 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | Deposit date: | 2018-06-21 | Release date: | 2019-10-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors. Acs Med.Chem.Lett., 10, 2019
|
|
6ZPT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zpt by Molmil](/molmil-images/mine/6zpt) | |
6ZPJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zpj by Molmil](/molmil-images/mine/6zpj) | Crystal structure of the unconventional kinetochore protein Leishmania mexicana KKT4 coiled coil domain | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, IMIDAZOLE, Leishmania mexicana KKT4 | Authors: | Ludzia, P, Lowe, E.D, Marciano, G, Mohammed, S, Redfield, C, Akiyoshi, B. | Deposit date: | 2020-07-08 | Release date: | 2020-10-21 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein. Structure, 29, 2021
|
|
7P72
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p72 by Molmil](/molmil-images/mine/7p72) | The PDZ domain of SNX27 complexed with the PDZ-binding motif of MERS-E | Descriptor: | CALCIUM ION, Envelope small membrane protein, GLYCEROL, ... | Authors: | Gogl, G, Cousido-Siah, A, Trave, G. | Deposit date: | 2021-07-19 | Release date: | 2022-07-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Quantitative fragmentomics allow affinity mapping of interactomes. Nat Commun, 13, 2022
|
|
6ZPQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6zpq by Molmil](/molmil-images/mine/6zpq) | |
5EDN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5edn by Molmil](/molmil-images/mine/5edn) | Structure of HOXB13-DNA(TCG) complex | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(P*GP*GP*AP*CP*CP*TP*CP*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*AP*C)-3'), DNA (5'-D(P*GP*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*CP*GP*AP*GP*GP*TP*CP*C)-3'), ... | Authors: | Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. | Deposit date: | 2015-10-21 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima. Elife, 7, 2018
|
|
6Y6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y6d by Molmil](/molmil-images/mine/6y6d) | Tubulin-7-Aminonoscapine complex | Descriptor: | (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Oliva, M.A, Prota, A.E, Rodriguez-Salarichs, J, Gu, W, Bennani, Y.L, Jimenez-Barbero, J, Canales, A, Steinmetz, M.O, Diaz, J.F. | Deposit date: | 2020-02-26 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis of Noscapine Activation for Tubulin Binding. J.Med.Chem., 63, 2020
|
|
6Y5O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y5o by Molmil](/molmil-images/mine/6y5o) | The crystal structure of glycogen phosphorylase in complex with 20 | Descriptor: | 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one, Glycogen phosphorylase, muscle form | Authors: | Kyriakis, E, Koulas, S.M, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2020-02-25 | Release date: | 2020-08-19 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors. Bioorg.Chem., 102, 2020
|
|
6W39
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w39 by Molmil](/molmil-images/mine/6w39) | Structure of unphosphorylated IRE1 in complex with G-1749 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.736 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
|
|
8QO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qo2 by Molmil](/molmil-images/mine/8qo2) | Conserved Structures and Dynamics in 5-Proximal Regions of Betacoronavirus RNA Genomes | Descriptor: | OC43-CoV-SL5 | Authors: | Moura, T.R, Purta, E, Bernat, A, Baulin, E, Mukherjee, S, Bujnicki, J.M. | Deposit date: | 2023-09-27 | Release date: | 2024-03-06 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (7.1 Å) | Cite: | Conserved structures and dynamics in 5'-proximal regions of Betacoronavirus RNA genomes. Nucleic Acids Res., 52, 2024
|
|
1H2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1h2g by Molmil](/molmil-images/mine/1h2g) | Altered substrate specificity mutant of penicillin acylase | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PENICILLIN G ACYLASE ALPHA SUBUNIT, ... | Authors: | McVey, C.E, Morillas, M, Brannigan, J.A, Ladurner, A.G, Forney, L.J, Virden, R. | Deposit date: | 2002-08-08 | Release date: | 2003-07-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mutations of Penicillin Acylase Residue B71 Extend Substrate Specificity by Decreasing Steric Constraints for Substrate Binding Biochem.J., 371, 2003
|
|
6NZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nz8 by Molmil](/molmil-images/mine/6nz8) | Structure of carbamylated apo OXA-231 carbapenemase | Descriptor: | Beta-lactamase OXA-231, CHLORIDE ION, SODIUM ION | Authors: | Favaro, D.C, Llontop, E.E, Vasconcelos, F.N, Antunes, V.U, Farah, S.C, Lincopan, N. | Deposit date: | 2019-02-13 | Release date: | 2020-02-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Importance of the beta 5-beta 6 Loop for the Structure, Catalytic Efficiency, and Stability of Carbapenem-Hydrolyzing Class D beta-Lactamase Subfamily OXA-143. Biochemistry, 58, 2019
|
|
4WUZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wuz by Molmil](/molmil-images/mine/4wuz) | Crystal structure of lambda exonuclease in complex with DNA and Ca2+ | Descriptor: | CALCIUM ION, DNA (5'-D(*TP*T*TP*CP*GP*GP*TP*AP*CP*AP*GP*TP*AP*G)-3'), DNA (5'-D(P*AP*GP*CP*TP*AP*CP*TP*GP*TP*AP*CP*CP*GP*A)-3'), ... | Authors: | Zhang, J, Bell, C.E. | Deposit date: | 2014-11-04 | Release date: | 2014-11-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Crystal Structure of lambda Exonuclease in Complex with DNA and Ca(2+). Biochemistry, 53, 2014
|
|
6OAV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6oav by Molmil](/molmil-images/mine/6oav) | JAK2 JH2 in complex with JAK146 | Descriptor: | 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-18 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.939 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
|
|
1HGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1hgf by Molmil](/molmil-images/mine/1hgf) | BINDING OF INFLUENZA VIRUS HEMAGGLUTININ TO ANALOGS OF ITS CELL-SURFACE RECEPTOR, SIALIC ACID: ANALYSIS BY PROTON NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY AND X-RAY CRYSTALLOGRAPHY | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, CHAIN HA1, ... | Authors: | Sauter, N.K, Hanson, J.E, Glick, G.D, Brown, J.H, Crowther, R.L, Park, S.-J, Skehel, J.J, Wiley, D.C. | Deposit date: | 1991-11-01 | Release date: | 1994-01-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Binding of influenza virus hemagglutinin to analogs of its cell-surface receptor, sialic acid: analysis by proton nuclear magnetic resonance spectroscopy and X-ray crystallography. Biochemistry, 31, 1992
|
|
6VUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vuh by Molmil](/molmil-images/mine/6vuh) | APO PreQ1 riboswitch aptamer grown in Mn2+ | Descriptor: | MANGANESE (II) ION, PREQ1 RIBOSWITCH | Authors: | Jenkins, J.L, Wedekind, J.E. | Deposit date: | 2020-02-15 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Analysis of a preQ1-I riboswitch in effector-free and bound states reveals a metabolite-programmed nucleobase-stacking spine that controls gene regulation. Nucleic Acids Res., 48, 2020
|
|
6Y9P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y9p by Molmil](/molmil-images/mine/6y9p) | Crystal structure of Whirlin PDZ3_C-ter in complex with Harmonin a1 C-terminal PDZ binding motif peptide | Descriptor: | Harmonin a1, Whirlin | Authors: | Zhu, Y, Delhommel, F, Haouz, A, Caillet-Saguy, C, Vaney, M, Mechaly, A.E, Wolff, N. | Deposit date: | 2020-03-10 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.169 Å) | Cite: | Deciphering the Unexpected Binding Capacity of the Third PDZ Domain of Whirlin to Various Cochlear Hair Cell Partners. J.Mol.Biol., 432, 2020
|
|
6QPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6qpf by Molmil](/molmil-images/mine/6qpf) | Influenza A virus Polymerase Heterotrimer A/duck/Fujian/01/2002(H5N1) | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA-directed RNA polymerase catalytic subunit | Authors: | Fan, H.T, Keown, J.R, Fodor, E, Grimes, J.M. | Deposit date: | 2019-02-13 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.634 Å) | Cite: | Structures of influenza A virus RNA polymerase offer insight into viral genome replication. Nature, 573, 2019
|
|
6YCY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ycy by Molmil](/molmil-images/mine/6ycy) | Plasmodium falciparum Myosin A full-length, post-rigor state | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Moussaoui, D, Robblee, J.P, Auguin, D, Krementsova, E.B, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2020-03-19 | Release date: | 2020-11-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Full-length Plasmodium falciparum myosin A and essential light chain PfELC structures provide new anti-malarial targets. Elife, 9, 2020
|
|
4TPW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4tpw by Molmil](/molmil-images/mine/4tpw) | The co-complex structure of the translation initiation factor eIF4E with the inhibitor 4EGI-1 reveals an allosteric mechanism for dissociating eIF4G | Descriptor: | (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Papadopoulos, E, Jenni, S, Wagner, G. | Deposit date: | 2014-06-09 | Release date: | 2014-08-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the eukaryotic translation initiation factor eIF4E in complex with 4EGI-1 reveals an allosteric mechanism for dissociating eIF4G. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
8P49
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p49 by Molmil](/molmil-images/mine/8p49) | |