5FR2
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![BU of 5fr2 by Molmil](/molmil-images/mine/5fr2) | Farnesylated RhoA-GDP in complex with RhoGDI-alpha, lysine acetylated at K178 | Descriptor: | FARNESYL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Kuhlmann, N, Wroblowski, S, Knyphausen, P, de Boor, S, Brenig, J, Zienert, A.Y, Meyer-Teschendorf, K, Praefcke, G.J.K, Nolte, H, Krueger, M, Schacherl, M, Baumann, U, James, L.C, Chin, J.W, Lammers, M. | Deposit date: | 2015-12-15 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Structural and Mechanistic Insights Into the Regulation of the Fundamental Rho-Regulator Rhogdi Alpha by Lysine Acetylation. J.Biol.Chem., 291, 2016
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6W54
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![BU of 6w54 by Molmil](/molmil-images/mine/6w54) | Crystal Structure of Gallic Acid Decarboxylase from Arxula adeninivorans | Descriptor: | 4-NITROCATECHOL, COBALT (II) ION, Gallate decarboxylase, ... | Authors: | Zeug, M, Marckovic, N, Iancu, C.V, Tripp, J, Oreb, M, Choe, J. | Deposit date: | 2020-03-12 | Release date: | 2021-02-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structures of non-oxidative decarboxylases reveal a new mechanism of action with a catalytic dyad and structural twists. Sci Rep, 11, 2021
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6R5M
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![BU of 6r5m by Molmil](/molmil-images/mine/6r5m) | Crystal structure of toxin MT9 from mamba venom | Descriptor: | ACETYL GROUP, Dendroaspis polylepis MT9, GLYCEROL, ... | Authors: | Stura, E.A, Tepshi, L, Ciolek, J, Triquigneaux, M, Zoukimian, C, De Waard, M, Beroud, R, Servent, D, Gilles, N, Legrand, P, Ciccone, L. | Deposit date: | 2019-03-25 | Release date: | 2020-02-12 | Last modified: | 2022-05-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | MT9, a natural peptide from black mamba venom antagonizes the muscarinic type 2 receptor and reverses the M2R-agonist-induced relaxation in rat and human arteries Biomed Pharmacother, 150, 2022
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8R4X
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![BU of 8r4x by Molmil](/molmil-images/mine/8r4x) | Structure of Chitinase-3-like protein 1 in complex with inhibitor 30 | Descriptor: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-14 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
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8GQC
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![BU of 8gqc by Molmil](/molmil-images/mine/8gqc) | Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.35 angstrom resolution) | Descriptor: | Papain-like protease nsp3 | Authors: | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | Deposit date: | 2022-08-30 | Release date: | 2023-07-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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8R42
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![BU of 8r42 by Molmil](/molmil-images/mine/8r42) | Structure of CHI3L1 in complex with inhibititor 2 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-10 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
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4W51
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![BU of 4w51 by Molmil](/molmil-images/mine/4w51) | T4 Lysozyme L99A with No Ligand Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
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4W53
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![BU of 4w53 by Molmil](/molmil-images/mine/4w53) | T4 Lysozyme L99A with Toluene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, TOLUENE | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
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4W56
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![BU of 4w56 by Molmil](/molmil-images/mine/4w56) | T4 Lysozyme L99A with sec-Butylbenzene Bound | Descriptor: | (2R)-butan-2-ylbenzene, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
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4W59
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![BU of 4w59 by Molmil](/molmil-images/mine/4w59) | T4 Lysozyme L99A with n-Hexylbenzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, hexylbenzene | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XXT
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![BU of 4xxt by Molmil](/molmil-images/mine/4xxt) | Crystal structure of Fused Zn-dependent amidase/peptidase/peptodoglycan-binding domain-containing protein from Clostridium acetobutylicum ATCC 824 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Fusion of predicted Zn-dependent amidase/peptidase (Cell wall hydrolase/DD-carboxypeptidase family) and uncharacterized domain of ErfK family peptodoglycan-binding domain, ... | Authors: | Chang, C, Cuff, M, Joachimiak, G, Endres, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-01-30 | Release date: | 2015-02-18 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of Fused Zn-dependent amidase/peptidase/peptodoglycan-binding domain-containing protein from from Clostridium acetobutylicum ATCC 824 To Be Published
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8R6W
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![BU of 8r6w by Molmil](/molmil-images/mine/8r6w) | Structure of the SFTSV L protein in a transcription-priming state with bound capped RNA [TRANSCRIPTION-PRIMING] | Descriptor: | RNA (5'-R(*(M7G)*AP*AP*A)-3'), RNA (5'-R(*AP*CP*AP*C)-3'), RNA (5'-R(*AP*CP*AP*CP*AP*GP*AP*GP*AP*CP*GP*CP*CP*CP*AP*G)-3'), ... | Authors: | Williams, H.M, Thorkelsson, S.R, Vogel, D, Busch, C, Milewski, M, Cusack, S, Grunewald, K, Quemin, E.R.J, Rosenthal, M. | Deposit date: | 2023-11-23 | Release date: | 2024-04-24 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Structural snapshots of phenuivirus cap-snatching and transcription. Nucleic Acids Res., 52, 2024
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7A2H
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![BU of 7a2h by Molmil](/molmil-images/mine/7a2h) | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine | Descriptor: | 1,2-ETHANEDIOL, 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine, Casein kinase II subunit alpha' | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-18 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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7A4C
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![BU of 7a4c by Molmil](/molmil-images/mine/7a4c) | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine | Descriptor: | 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, GLYCEROL, ... | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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6JNO
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![BU of 6jno by Molmil](/molmil-images/mine/6jno) | RXRa structure complexed with CU-6PMN | Descriptor: | 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid, Retinoic acid receptor RXR-alpha | Authors: | Kawasaki, M, Nakano, S, Motoyama, T, Yamada, S, Watanabe, M, Takamura, Y, Fujihara, M, Tokiwa, H, Kakuta, H, Ito, S. | Deposit date: | 2019-03-17 | Release date: | 2019-11-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Competitive Binding Assay with an Umbelliferone-Based Fluorescent Rexinoid for Retinoid X Receptor Ligand Screening. J.Med.Chem., 62, 2019
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6UNT
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![BU of 6unt by Molmil](/molmil-images/mine/6unt) | Barrier-to-autointegration factor soaked in DMSO: 1 of 14 in MSCS set | Descriptor: | Barrier-to-autointegration factor, ETHANOL | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | Deposit date: | 2019-10-13 | Release date: | 2020-10-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor. Acta Crystallogr D Struct Biol, 76, 2020
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8R6Y
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![BU of 8r6y by Molmil](/molmil-images/mine/8r6y) | Structure of the SFTSV L protein stalled in a transcription-specific early elongation state with bound capped RNA [TRANSCRIPTION-EARLY-ELONGATION] | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, MAGNESIUM ION, RNA (5'-R(*(M7G)*AP*AP*A)-3'), ... | Authors: | Williams, H.M, Thorkelsson, S.R, Vogel, D, Busch, C, Milewski, M, Cusack, S, Grunewald, K, Quemin, E.R.J, Rosenthal, M. | Deposit date: | 2023-11-23 | Release date: | 2024-04-24 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural snapshots of phenuivirus cap-snatching and transcription. Nucleic Acids Res., 52, 2024
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8R41
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![BU of 8r41 by Molmil](/molmil-images/mine/8r41) | Structure of CHI3L1 in complex with inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-10 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
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8R6U
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![BU of 8r6u by Molmil](/molmil-images/mine/8r6u) | Structure of the SFTSV L protein in a transcription-priming state without capped RNA [TRANSCRIPTION-PRIMING (in vitro)] | Descriptor: | MAGNESIUM ION, RNA (5'-R(P*CP*UP*GP*GP*GP*CP*GP*GP*UP*CP*UP*UP*UP*GP*UP*GP*U)-3'), RNA primer, ... | Authors: | Williams, H.M, Thorkelsson, S.R, Vogel, D, Busch, C, Milewski, M, Cusack, S, Grunewald, K, Quemin, E.R.J, Rosenthal, M. | Deposit date: | 2023-11-23 | Release date: | 2024-04-24 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.98 Å) | Cite: | Structural snapshots of phenuivirus cap-snatching and transcription. Nucleic Acids Res., 52, 2024
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6DHO
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![BU of 6dho by Molmil](/molmil-images/mine/6dho) | RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.07 Angstrom resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K. | Deposit date: | 2018-05-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structures of the intermediates of Kok's photosynthetic water oxidation clock. Nature, 563, 2018
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1PXV
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![BU of 1pxv by Molmil](/molmil-images/mine/1pxv) | The staphostatin-staphopain complex: a forward binding inhibitor in complex with its target cysteine protease | Descriptor: | GUANIDINE, SULFATE ION, cysteine protease, ... | Authors: | Filipek, R, Rzychon, M, Oleksy, A, Gruca, M, Dubin, A, Potempa, J, Bochtler, M. | Deposit date: | 2003-07-07 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Staphostatin-Staphopain Complex: A FORWARD BINDING INHIBITOR IN COMPLEX WITH ITS TARGET CYSTEINE PROTEASE. J.Biol.Chem., 278, 2003
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8QP0
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![BU of 8qp0 by Molmil](/molmil-images/mine/8qp0) | A hexamer pore in the S-layer of Sulfolobus acidocaldarius formed by SlaA protein | Descriptor: | S-layer protein A | Authors: | Gambelli, L, McLaren, M, Isupov, M, Conners, R, Daum, B. | Deposit date: | 2023-09-29 | Release date: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (11.2 Å) | Cite: | Structure of the two-component S-layer of the archaeon Sulfolobus acidocaldarius. Elife, 13, 2024
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5A8X
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![BU of 5a8x by Molmil](/molmil-images/mine/5a8x) | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neutrophil elastase, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | vonNussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | Deposit date: | 2015-07-17 | Release date: | 2016-08-03 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model. ChemMedChem, 11, 2016
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5LO6
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![BU of 5lo6 by Molmil](/molmil-images/mine/5lo6) | HSP90 WITH indazole derivative | Descriptor: | 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Graedler, U, Amaral, M. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6WEJ
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![BU of 6wej by Molmil](/molmil-images/mine/6wej) | Structure of cGMP-unbound WT TAX-4 reconstituted in lipid nanodiscs | Descriptor: | 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Cyclic nucleotide-gated cation channel, ... | Authors: | Zheng, X, Fu, Z, Su, D, Zhang, Y, Li, M, Pan, Y, Li, H, Li, S, Grassucci, R.A, Ren, Z, Hu, Z, Li, X, Zhou, M, Li, G, Frank, J, Yang, J. | Deposit date: | 2020-04-02 | Release date: | 2020-06-03 | Last modified: | 2020-07-22 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Mechanism of ligand activation of a eukaryotic cyclic nucleotide-gated channel. Nat.Struct.Mol.Biol., 27, 2020
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