6W4H
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![BU of 6w4h by Molmil](/molmil-images/mine/6w4h) | 1.80 Angstrom Resolution Crystal Structure of NSP16 - NSP10 Complex from SARS-CoV-2 | Descriptor: | 2'-O-methyltransferase, ACETATE ION, Non-structural protein 10, ... | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Wiersum, G, Godzik, A, Jaroszewski, L, Stogios, P.J, Skarina, T, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-03-10 | Release date: | 2020-03-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design. Sci.Signal., 13, 2020
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6OF1
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![BU of 6of1 by Molmil](/molmil-images/mine/6of1) | Crystal structure of the Thermus thermophilus 70S ribosome in complex with dirithromycin and bound to mRNA and A-, P-, and E-site tRNAs at 2.80A resolution | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Khabibullina, N.F, Tereshchenkov, A.G, Komarova, E.S, Syroegin, E.A, Shiriaev, D.I, Paleskava, A, Kartsev, V.G, Bogdanov, A.A, Konevega, A.L, Dontsova, O.A, Sergiev, P.V, Osterman, I.A, Polikanov, Y.S. | Deposit date: | 2019-03-28 | Release date: | 2019-04-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of Dirithromycin Bound to the Bacterial Ribosome Suggests New Ways for Rational Improvement of Macrolides. Antimicrob.Agents Chemother., 63, 2019
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6OMA
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![BU of 6oma by Molmil](/molmil-images/mine/6oma) | |
2V97
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![BU of 2v97 by Molmil](/molmil-images/mine/2v97) | Structure of the unphotolysed complex of TcAChE with 1-(2- nitrophenyl)-2,2,2-trifluoroethyl-arsenocholine after a 9 seconds annealing to room temperature | Descriptor: | 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Colletier, J.-P, Sanson, B, Royant, A, Specht, A, Nachon, F, Masson, P, Zaccai, G, Sussman, J.L, Goeldner, M, Silman, I, Bourgeois, D, Weik, M. | Deposit date: | 2007-08-22 | Release date: | 2007-11-20 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Use of a 'Caged' Analog to Study Traffic of Choline within Acetylcholinesterase by Kinetic Crystallography Acta Crystallogr.,Sect.D, 63, 2007
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1GK1
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![BU of 1gk1 by Molmil](/molmil-images/mine/1gk1) | Structure-based prediction of modifications in glutarylamidase to allow single-step enzymatic production of 7-aminocephalosporanic acid from cephalosporin C | Descriptor: | CEPHALOSPORIN ACYLASE, GLYCEROL | Authors: | Fritz-Wolf, K, Koller, K.P, Lange, G, Liesum, A, Sauber, K, Schreuder, H, Aretz, W, Kabsch, W. | Deposit date: | 2001-08-07 | Release date: | 2002-01-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Prediction of Modifications in Glutarylamidase to Allow Single-Step Enzymatic Production of 7-Aminocephalosporanic Acid from Cephalosporin C. Protein Sci., 11, 2002
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4PVA
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![BU of 4pva by Molmil](/molmil-images/mine/4pva) | Crystal structure of GH62 hydrolase from thermophilic fungus Scytalidium thermophilum | Descriptor: | GH62 hydrolase, GLYCEROL, PHOSPHATE ION | Authors: | Nocek, B, Kaur, A.P, Xu, X, Cui, H, Savchenko, A. | Deposit date: | 2014-03-15 | Release date: | 2014-11-19 | Last modified: | 2015-05-06 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Functional and structural diversity in GH62 alpha-L-arabinofuranosidases from the thermophilic fungus Scytalidium thermophilum. Microb Biotechnol, 8, 2015
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6FUJ
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![BU of 6fuj by Molmil](/molmil-images/mine/6fuj) | Complement factor D in complex with the inhibitor N-(3'-(aminomethyl)-[1,1'-biphenyl]-3-yl)-3-methylbutanamide | Descriptor: | Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | Deposit date: | 2018-02-27 | Release date: | 2018-06-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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4M3F
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![BU of 4m3f by Molmil](/molmil-images/mine/4m3f) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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6PT1
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![BU of 6pt1 by Molmil](/molmil-images/mine/6pt1) | Crystal Structure of Class D Beta-lactamase OXA-48 with Meropenem | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, CHLORIDE ION, Class D Carbapenemase OXA-48, ... | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2019-07-14 | Release date: | 2020-01-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for Substrate Specificity and Carbapenemase Activity of OXA-48 Class D beta-Lactamase. Acs Infect Dis., 6, 2020
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1GL4
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![BU of 1gl4 by Molmil](/molmil-images/mine/1gl4) | Nidogen-1 G2/Perlecan IG3 Complex | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BASEMENT MEMBRANE-SPECIFIC HEPARAN SULFATE PROTEOGLYCAN CORE PROTEIN, NIDOGEN-1, ... | Authors: | Kvansakul, M, Hopf, M, Ries, A, Timpl, R, Hohenester, E. | Deposit date: | 2001-08-23 | Release date: | 2001-11-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for the High-Affinity Interaction of Nidogen-1 with Immunoglobulin-Like Domain 3 of Perlecan Embo J., 20, 2001
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1MBJ
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![BU of 1mbj by Molmil](/molmil-images/mine/1mbj) | MOUSE C-MYB DNA-BINDING DOMAIN REPEAT 3 | Descriptor: | MYB PROTO-ONCOGENE PROTEIN | Authors: | Ogata, K, Morikawa, S, Nakamura, H, Hojo, H, Yoshimura, S, Zhang, R, Aimoto, S, Ametani, Y, Hirata, Z, Sarai, A, Ishii, S, Nishimura, Y. | Deposit date: | 1995-05-19 | Release date: | 1995-07-31 | Last modified: | 2024-06-05 | Method: | SOLUTION NMR | Cite: | Comparison of the free and DNA-complexed forms of the DNA-binding domain from c-Myb. Nat.Struct.Biol., 2, 1995
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6PUB
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![BU of 6pub by Molmil](/molmil-images/mine/6pub) | Crystal Structure of the Type B Chloramphenicol Acetyltransferase from Vibrio cholerae in the Complex with Crystal Violet | Descriptor: | CHLORIDE ION, CRYSTAL VIOLET, Chloramphenicol acetyltransferase, ... | Authors: | Kim, Y, Maltseva, N, Kuhn, M, Stam, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-07-18 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Crystal Structure of the Type B Chloramphenicol Acetyltransferase from Vibrio cholerae in the Complex with Crystal Violet To Be Published
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6Q87
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![BU of 6q87 by Molmil](/molmil-images/mine/6q87) | Structure of Fucosylated D-antimicrobial peptide SB10 in complex with the Fucose-binding lectin PA-IIL at 2.541 Angstrom resolution | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, AMINO GROUP, CALCIUM ION, ... | Authors: | Baeriswyl, S, Stocker, A, Reymond, J.-L. | Deposit date: | 2018-12-14 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.541 Å) | Cite: | X-ray Crystal Structures of Short Antimicrobial Peptides as Pseudomonas aeruginosa Lectin B Complexes. Acs Chem.Biol., 14, 2019
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1GND
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![BU of 1gnd by Molmil](/molmil-images/mine/1gnd) | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM | Descriptor: | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR | Authors: | Schalk, I, Zeng, K, Wu, S.-K, Stura, E.A, Metteson, J, Huang, M, Tandon, A, Wilson, I.A, Balch, W.E. | Deposit date: | 1996-07-10 | Release date: | 1997-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structure and mutational analysis of Rab GDP-dissociation inhibitor. Nature, 381, 1996
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8A6T
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![BU of 8a6t by Molmil](/molmil-images/mine/8a6t) | Cryo-EM structure of the electron bifurcating Fe-Fe hydrogenase HydABC complex from Thermoanaerobacter kivui in the reduced state | Descriptor: | 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER, Electron bifurcating hydrogenase subunit HydA1, Electron bifurcating hydrogenase subunit HydB, ... | Authors: | Kumar, A, Saura, P, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | Deposit date: | 2022-06-19 | Release date: | 2023-02-15 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. J.Am.Chem.Soc., 145, 2023
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3D5Z
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![BU of 3d5z by Molmil](/molmil-images/mine/3d5z) | Crystal Structure Analysis of 1,5-alpha-arabinanase catalytic mutant (AbnBE201A) complexed to arabinotriose | Descriptor: | CALCIUM ION, Intracellular arabinanase, alpha-L-arabinofuranose-(1-5)-alpha-L-arabinofuranose-(1-5)-beta-L-arabinofuranose | Authors: | Alhassid, A, Ben David, A, Shoham, Y, Shoham, G. | Deposit date: | 2008-05-18 | Release date: | 2009-04-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of an inverting GH 43 1,5-alpha-L-arabinanase from Geobacillus stearothermophilus complexed with its substrate Biochem.J., 422, 2009
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4Y36
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![BU of 4y36 by Molmil](/molmil-images/mine/4y36) | Endothiapepsin in complex with fragment 4 | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y25
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![BU of 4y25 by Molmil](/molmil-images/mine/4y25) | Bacterial polysaccharide outer membrane secretin | Descriptor: | Poly-beta-1,6-N-acetyl-D-glucosamine export protein | Authors: | Wang, Y, AndolePannuri, A, Ni, D, Zhou, H, Cao, X, Lu, X, Romeo, T, Huang, Y. | Deposit date: | 2015-02-09 | Release date: | 2016-03-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.821 Å) | Cite: | Structural Basis for Translocation of a Biofilm-supporting Exopolysaccharide across the Bacterial Outer Membrane J.Biol.Chem., 291, 2016
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8A5E
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![BU of 8a5e by Molmil](/molmil-images/mine/8a5e) | Cryo-EM structure of the electron bifurcating Fe-Fe hydrogenase HydABC complex from Acetobacterium woodii in the reduced state | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Kumar, A, Saura, P, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | Deposit date: | 2022-06-14 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. J.Am.Chem.Soc., 145, 2023
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4Y39
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![BU of 4y39 by Molmil](/molmil-images/mine/4y39) | Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3G
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![BU of 4y3g by Molmil](/molmil-images/mine/4y3g) | |
6QA4
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![BU of 6qa4 by Molmil](/molmil-images/mine/6qa4) | ERK2 mini-fragment binding | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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4Y3X
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![BU of 4y3x by Molmil](/molmil-images/mine/4y3x) | |
4Y4A
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![BU of 4y4a by Molmil](/molmil-images/mine/4y4a) | |
6FUT
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![BU of 6fut by Molmil](/molmil-images/mine/6fut) | Complement factor D in complex with the inhibitor (S)-3'-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,1'-biphenyl]-3-carboxamide | Descriptor: | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide, Complement factor D, SUCCINIC ACID | Authors: | Mac Sweeney, A, Vulpetti, A, Erbel, P, Lorthiois, E, Maibaum, J, Randl, S. | Deposit date: | 2018-02-27 | Release date: | 2018-06-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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