5YJ5
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2V55
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![BU of 2v55 by Molmil](/molmil-images/mine/2v55) | Mechanism of multi-site phosphorylation from a ROCK-I:RhoE complex structure | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Komander, D, Garg, R, Wan, P.T.C, Ridley, A.J, Barford, D. | Deposit date: | 2008-10-01 | Release date: | 2008-11-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.705 Å) | Cite: | Mechanism of Multi-Site Phosphorylation from a Rock-I:Rhoe Complex Structure. Embo J., 27, 2008
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5YGX
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![BU of 5ygx by Molmil](/molmil-images/mine/5ygx) | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | Deposit date: | 2017-09-27 | Release date: | 2018-08-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization J. Med. Chem., 61, 2018
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8P11
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![BU of 8p11 by Molmil](/molmil-images/mine/8p11) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL003044. | Descriptor: | 4-(4-chlorophenyl)piperidin-4-ol, Acetylcholine-binding protein, CHLORIDE ION, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-11 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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7A5O
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![BU of 7a5o by Molmil](/molmil-images/mine/7a5o) | Human MUC2 AAs 21-1397 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Javitt, G, Khmelnitsky, L, Albert, L, Elad, N, Ilani, T, Diskin, R, Fass, D. | Deposit date: | 2020-08-21 | Release date: | 2020-10-21 | Last modified: | 2020-11-11 | Method: | ELECTRON MICROSCOPY (2.95 Å) | Cite: | Assembly Mechanism of Mucin and von Willebrand Factor Polymers. Cell, 183, 2020
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8P22
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![BU of 8p22 by Molmil](/molmil-images/mine/8p22) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with IOTA376. | Descriptor: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine, Acetylcholine-binding protein, GLYCEROL, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-14 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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5YHR
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![BU of 5yhr by Molmil](/molmil-images/mine/5yhr) | Crystal structure of the anti-CRISPR protein, AcrF2 | Descriptor: | Anti-CRISPR protein 30, CALCIUM ION | Authors: | Hong, S, Ka, D, Bae, E. | Deposit date: | 2017-09-29 | Release date: | 2018-02-07 | Last modified: | 2019-02-20 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | CRISPR RNA and anti-CRISPR protein binding to theXanthomonas albilineansCsy1-Csy2 heterodimer in the type I-F CRISPR-Cas system J. Biol. Chem., 293, 2018
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4CRE
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![BU of 4cre by Molmil](/molmil-images/mine/4cre) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | 6-chloro-4-methyl-1H-quinolin-2-one, COAGULATION FACTOR XI, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CR5
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![BU of 4cr5 by Molmil](/molmil-images/mine/4cr5) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | 6-chloroquinolin-2(1H)-one, COAGULATION FACTOR XIA, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-25 | Release date: | 2015-02-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CR9
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![BU of 4cr9 by Molmil](/molmil-images/mine/4cr9) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | 4-methylquinoline-2,6-diamine, COAGULATION FACTOR XI, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRC
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![BU of 4crc by Molmil](/molmil-images/mine/4crc) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide, COAGULATION FACTOR XI, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2015-08-19 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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5YQZ
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![BU of 5yqz by Molmil](/molmil-images/mine/5yqz) | Structure of the glucagon receptor in complex with a glucagon analogue | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon analogue, ... | Authors: | Zhang, H, Qiao, A, Yang, L, VAN EPS, N, Frederiksen, K, Yang, D, Dai, A, Cai, X, Zhang, H, Yi, C, Can, C, He, L, Yang, H, Lau, J, Ernst, O, Hanson, M, Stevens, R, Wang, M, Seedtz-Runge, S, Jiang, H, Zhao, Q, Wu, B. | Deposit date: | 2017-11-08 | Release date: | 2018-01-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of the glucagon receptor in complex with a glucagon analogue. Nature, 553, 2018
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5YGQ
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![BU of 5ygq by Molmil](/molmil-images/mine/5ygq) | |
4CRA
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![BU of 4cra by Molmil](/molmil-images/mine/4cra) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRB
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![BU of 4crb by Molmil](/molmil-images/mine/4crb) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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8RH0
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![BU of 8rh0 by Molmil](/molmil-images/mine/8rh0) | Trimeric HSV-1F gB ectodomain in postfusion conformation with three bound HDIT102 Fab molecules. | Descriptor: | Envelope glycoprotein B, HDIT102 Fab heavy chain | Authors: | Kalbermatter, D, Seyfizadeh, N, Imhof, T, Ries, M, Mueller, C, Jenner, L, Blumenschein, E, Yendrzheyevskiy, A, Moog, K, Eckert, D, Engel, R, Diebolder, P, Chami, M, Krauss, J, Schaller, T, Arndt, M. | Deposit date: | 2023-12-14 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Development of a highly effective combination monoclonal antibody therapy against Herpes simplex virus. J.Biomed.Sci., 31, 2024
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4CRD
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![BU of 4crd by Molmil](/molmil-images/mine/4crd) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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8RH1
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![BU of 8rh1 by Molmil](/molmil-images/mine/8rh1) | Trimeric HSV-2F gB ectodomain in postfusion conformation with three bound HDIT101 Fab molecules. | Descriptor: | Envelope glycoprotein B, HDIT101 Fab heavy chain, HDIT101 Fab light chain | Authors: | Kalbermatter, D, Seyfizadeh, N, Imhof, T, Ries, M, Mueller, C, Jenner, L, Blumenschein, E, Yendrzheyevskiy, A, Moog, K, Eckert, D, Engel, R, Diebolder, P, Chami, M, Krauss, J, Schaller, T, Arndt, M. | Deposit date: | 2023-12-14 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Development of a highly effective combination monoclonal antibody therapy against Herpes simplex virus. J.Biomed.Sci., 31, 2024
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2E8Y
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![BU of 2e8y by Molmil](/molmil-images/mine/2e8y) | Crystal structure of pullulanase type I from Bacillus subtilis str. 168 | Descriptor: | ACETATE ION, AmyX protein, CALCIUM ION, ... | Authors: | Mikami, B, Malle, D, Utsumi, S, Iwamoto, H, Katsuya, Y. | Deposit date: | 2007-01-24 | Release date: | 2008-02-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal structure of pullulanase type I from Bacillus subtilis str. 168
in complex with maltose and alpha-cyclodextrin To be Published
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3HLW
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![BU of 3hlw by Molmil](/molmil-images/mine/3hlw) | CTX-M-9 S70G in complex with cefotaxime | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, CTX-M-9 extended-spectrum beta-lactamase | Authors: | Delmas, J, Leyssne, D, Dubois, D, Vazeille, E, Robin, F, Bonnet, R. | Deposit date: | 2009-05-28 | Release date: | 2010-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural insights into substrate recognition and product expulsion in CTX-M enzymes. J.Mol.Biol., 400, 2010
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8RQF
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![BU of 8rqf by Molmil](/molmil-images/mine/8rqf) | Cryo-EM structure of human NTCP-Bulevirtide complex | Descriptor: | Fab-specific nanobody, Heavy chain of Fab3, Light chain of Fab3, ... | Authors: | Liu, H, Zakrzewicz, D, Nosol, K, Irobalieva, R.N, Mukherjee, S, Bang-Soerensen, R, Goldmann, N, Kunz, S, Rossi, L, Kossiakoff, A.A, Urban, S, Glebe, D, Geyer, J, Locher, K.P. | Deposit date: | 2024-01-18 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Cryo-EM structure of human NTCP-Bulevirtide complex To Be Published
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8CRO
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![BU of 8cro by Molmil](/molmil-images/mine/8cro) | Cryo-EM structure of Pyrococcus furiosus transcription elongation complex | Descriptor: | DNA Non-Template Strand, DNA Template Strand, DNA-directed RNA polymerase subunit Rpo10, ... | Authors: | Tarau, D.M, Grunberger, F, Reichelt, R, Heiss, F.B, Pilsl, M, Hausner, W, Engel, C, Grohmann, D. | Deposit date: | 2023-03-08 | Release date: | 2024-04-17 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis of archaeal RNA polymerase transcription elongation and Spt4/5 recruitment. Nucleic Acids Res., 52, 2024
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3PAA
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![BU of 3paa by Molmil](/molmil-images/mine/3paa) | Mechanism of inactivation of E. coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid (S-ADFA) pH 8.0 | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-aminofuran-2-carboxylic acid, Aspartate aminotransferase, ... | Authors: | Liu, D, Pozharski, E, Fu, M, Silverman, R.B, Ringe, D. | Deposit date: | 2010-10-19 | Release date: | 2010-12-01 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanism of inactivation of Escherichia coli aspartate aminotransferase by (S)-4-amino-4,5-dihydro-2-furancarboxylic acid . Biochemistry, 49, 2010
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2VLF
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![BU of 2vlf by Molmil](/molmil-images/mine/2vlf) | Quinonoid intermediate of Citrobacter freundii tyrosine phenol-lyase formed with alanine | Descriptor: | (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | Authors: | Milic, D, Demidkina, T.V, Matkovic-Calogovic, D, Antson, A.A. | Deposit date: | 2008-01-14 | Release date: | 2008-08-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Insights Into the Catalytic Mechanism of Tyrosine Phenol-Lyase from X-Ray Structures of Quinonoid Intermediates. J.Biol.Chem., 283, 2008
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8UMC
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![BU of 8umc by Molmil](/molmil-images/mine/8umc) | Deinococcus aerius TR0125 C-glucosyl deglycosidase (CGD), cryo-EM | Descriptor: | DUF6379 domain-containing protein, MANGANESE (II) ION, Xylose isomerase-like TIM barrel domain-containing protein | Authors: | Furlanetto, V, Kalyani, D.C, Kostelac, A, Haltrich, D, Hallberg, B.M, Divne, C. | Deposit date: | 2023-10-17 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Structural and Functional Characterization of a Gene Cluster Responsible for Deglycosylation of C-glucosyl Flavonoids and Xanthonoids by Deinococcus aerius. J.Mol.Biol., 436, 2024
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