6IC5
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![BU of 6ic5 by Molmil](/molmil-images/mine/6ic5) | Human cathepsin-C in complex with dipeptidyl cyclopropyl nitrile inhibitor 2 | Descriptor: | (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Hakansson, M, Logan, D.T, Korkmaz, B, Lesner, A, Wysocka, M, Gieldon, A, Gauthier, F, Jenne, D, Lauritzen, C, Pedersen, J. | Deposit date: | 2018-12-02 | Release date: | 2019-04-24 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C. Biochem. Pharmacol., 164, 2019
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6IJZ
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![BU of 6ijz by Molmil](/molmil-images/mine/6ijz) | Structure of a plant cation channel | Descriptor: | Calcium permeable stress-gated cation channel 1 | Authors: | Sun, L, Wang, J, Liu, X. | Deposit date: | 2018-10-12 | Release date: | 2018-12-12 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.68 Å) | Cite: | Structure of the hyperosmolality-gated calcium-permeable channel OSCA1.2. Nat Commun, 9, 2018
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5L8G
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![BU of 5l8g by Molmil](/molmil-images/mine/5l8g) | Crystal structure of Rhodospirillum rubrum Rru_A0973 mutant H65A | Descriptor: | CALCIUM ION, Uncharacterized protein | Authors: | He, D, Hughes, S, Vanden-Hehir, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | Deposit date: | 2016-06-07 | Release date: | 2016-08-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.974 Å) | Cite: | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments. Elife, 5, 2016
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5O89
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![BU of 5o89 by Molmil](/molmil-images/mine/5o89) | Crystal Structure of rsEGFP2 in the fluorescent on-state determined by SFX | Descriptor: | Green fluorescent protein | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | Deposit date: | 2017-06-12 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography. Nat Chem, 10, 2018
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5O8C
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![BU of 5o8c by Molmil](/molmil-images/mine/5o8c) | Composite structure of rsEGFP2 1ps following 400nm-laser irradiation of the off-state. | Descriptor: | Green fluorescent protein | Authors: | Coquelle, N, Sliwa, M, Woodhouse, J, Schiro, G, Adam, V, Aquila, A, Barends, T.R.M, Boutet, S, Byrdin, M, Carbajo, S, De la Mora, E, Doak, R.B, Feliks, M, Fieschi, F, Foucar, L, Guillon, V, Hilpert, M, Hunter, M, Jakobs, S, Koglin, J.E, Kovacsova, G, Lane, T.J, Levy, B, Liang, M, Nass, K, Ridard, J, Robinson, J.S, Roome, C.M, Ruckebusch, C, Seaberg, M, Thepaut, M, Cammarata, M, Demachy, I, Field, M, Shoeman, R.L, Bourgeois, D, Colletier, J.P, Schlichting, I, Weik, M. | Deposit date: | 2017-06-12 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography. Nat Chem, 10, 2018
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2WDO
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![BU of 2wdo by Molmil](/molmil-images/mine/2wdo) | Crystal structure of the S. coelicolor AcpS in complex with acetyl- CoA at 1.5 A | Descriptor: | ACETYL COENZYME *A, COENZYME A, GLYCEROL, ... | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | Deposit date: | 2009-03-25 | Release date: | 2010-04-21 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity. Biochemistry, 50, 2011
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5O9H
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![BU of 5o9h by Molmil](/molmil-images/mine/5o9h) | Crystal structure of thermostabilised human C5a anaphylatoxin chemotactic receptor 1 (C5aR) in complex with NDT9513727 | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine, C5a anaphylatoxin chemotactic receptor 1, CITRIC ACID, ... | Authors: | Robertson, N, Rappas, M, Dore, A.S, Brown, J, Bottegoni, G, Koglin, M, Cansfield, J, Jazayeri, A, Cooke, R.M, Marshall, F.H. | Deposit date: | 2017-06-19 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727. Nature, 553, 2018
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2WED
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![BU of 2wed by Molmil](/molmil-images/mine/2wed) | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE MACROCYCLIC INHIBITOR:METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT | Descriptor: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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2W4O
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![BU of 2w4o by Molmil](/molmil-images/mine/2w4o) | Crystal structure of Human CAMK4 in complex with 4-Amino(sulfamoyl- phenylamino)-triazole-carbothioic acid (2,6-difluoro-phenyl)-amide) | Descriptor: | 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE IV | Authors: | Muniz, J.R.C, Rellos, P, Gileadi, O, Fedorov, O, Filippakopoulos, P, Salah, E, Pike, A, Phillips, C, Niesen, F, Shrestha, L, Burgess-Brown, N, Bullock, A, Berridge, G, von Delft, F, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Weigelt, J, Knapp, S. | Deposit date: | 2008-11-28 | Release date: | 2009-01-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal Structure of Human Camk4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) To be Published
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5O9Q
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![BU of 5o9q by Molmil](/molmil-images/mine/5o9q) | Crystal structure of ScGas2 in complex with compound 6 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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6IMG
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![BU of 6img by Molmil](/molmil-images/mine/6img) | Solution Structure of Bicyclic Peptide pb-13 | Descriptor: | (ACE)-GLY-CYS-PRO-CYS-ILE-TRP-PRO-GLU-LEU-CYS-PRO-TRP-ILE-ARG-SER-CYS-(NH2) | Authors: | Yao, H, Lin, P, Zha, J, Zha, M, Zhao, Y, Wu, C. | Deposit date: | 2018-10-22 | Release date: | 2019-08-28 | Method: | SOLUTION NMR | Cite: | Ordered and Isomerically Stable Bicyclic Peptide Scaffolds Constrained through Cystine Bridges and Proline Turns. Chembiochem, 20, 2019
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2O2I
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![BU of 2o2i by Molmil](/molmil-images/mine/2o2i) | Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,3-propandiol | Descriptor: | 1,3-PROPANDIOL, BROMIDE ION, Haloalkane dehalogenase 3 | Authors: | Mazumdar, P.A, Hulecki, J, Cherney, M.M, Garen, C.R, James, M.N.G, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2006-11-29 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,3-propandiol To be Published
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5LBP
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![BU of 5lbp by Molmil](/molmil-images/mine/5lbp) | Oceanobacillus iheyensis macrodomain mutant N30A | Descriptor: | MacroD-type macrodomain, PHOSPHATE ION | Authors: | Gil-Ortiz, F, Zapata-Perez, R, Martinez, A.B, Juanhuix, J, Sanchez-Ferrer, A. | Deposit date: | 2016-06-16 | Release date: | 2017-05-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural and functional analysis of Oceanobacillus iheyensis macrodomain reveals a network of waters involved in substrate binding and catalysis. Open Biol, 7, 2017
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6IO9
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![BU of 6io9 by Molmil](/molmil-images/mine/6io9) | The structure of apo-UdgX | Descriptor: | IRON/SULFUR CLUSTER, Phage SPO1 DNA polymerase-related protein, SULFATE ION | Authors: | Xie, W, Tu, J. | Deposit date: | 2018-10-29 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Suicide inactivation of the uracil DNA glycosylase UdgX by covalent complex formation. Nat.Chem.Biol., 15, 2019
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6IOB
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![BU of 6iob by Molmil](/molmil-images/mine/6iob) | The structure of the H109A mutant of UdgX in complex with uracil | Descriptor: | IRON/SULFUR CLUSTER, Phage SPO1 DNA polymerase-related protein, URACIL | Authors: | Xie, W, Tu, J. | Deposit date: | 2018-10-29 | Release date: | 2019-07-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Suicide inactivation of the uracil DNA glycosylase UdgX by covalent complex formation. Nat.Chem.Biol., 15, 2019
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2VVJ
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![BU of 2vvj by Molmil](/molmil-images/mine/2vvj) | IrisFP fluorescent protein in its red form, cis conformation | Descriptor: | Green to red photoconvertible GFP-like protein EosFP, SULFATE ION, SULFITE ION | Authors: | Adam, V, Lelimousin, M, Boehme, S, Desfonds, G, Nienhaus, K, Field, M.J, Wiedenmann, J, McSweeney, S, Nienhaus, G.U, Bourgeois, D. | Deposit date: | 2008-06-09 | Release date: | 2008-08-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Characterization of Irisfp, an Optical Highlighter Undergoing Multiple Photo-Induced Transformations. Proc.Natl.Acad.Sci.USA, 105, 2008
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2O4Y
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![BU of 2o4y by Molmil](/molmil-images/mine/2o4y) | |
5KKV
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![BU of 5kkv by Molmil](/molmil-images/mine/5kkv) | |
5VB9
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![BU of 5vb9 by Molmil](/molmil-images/mine/5vb9) | IL-17A in complex with peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Interleukin-17A, ... | Authors: | Antonysamy, S, Russell, M, Zhang, A, Groshong, C, Manglicmot, D, Lu, F, Benach, J, Wasserman, S.R, Zhang, F, Afshar, S, Bina, H, Broughton, H, Chalmers, M, Dodge, J, Espada, A, Jones, S, Ting, J.P, Woodman, M. | Deposit date: | 2017-03-28 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Utilization of peptide phage display to investigate hotspots on IL-17A and what it means for drug discovery. PLoS ONE, 13, 2018
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2WEY
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![BU of 2wey by Molmil](/molmil-images/mine/2wey) | Human PDE-papaverine complex obtained by ligand soaking of cross- linked protein crystals | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | Authors: | Andersen, O.A, Schonfeld, D.L, Toogood-Johnson, I, Felicetti, B, Albrecht, C, Fryatt, T, Whittaker, M, Hallett, D, Barker, J. | Deposit date: | 2009-04-02 | Release date: | 2009-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Cross-Linking of Protein Crystals as an Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified by the Human Pde10A-Papaverine Structure. Acta Crystallogr.,Sect.D, 65, 2009
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5KR5
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![BU of 5kr5 by Molmil](/molmil-images/mine/5kr5) | Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins for New Chemistries | Descriptor: | 4-aminobutyrate transaminase, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wilding, M, Newman, J, Peat, T.S, Scott, C. | Deposit date: | 2016-07-07 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Reverse engineering: transaminase biocatalyst development using ancestral sequence reconstruction Green Chemistry, 19, 2017
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5KRH
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![BU of 5krh by Molmil](/molmil-images/mine/5krh) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16-benzylidene estrone | Descriptor: | (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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4EP9
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![BU of 4ep9 by Molmil](/molmil-images/mine/4ep9) | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | Descriptor: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | Deposit date: | 2012-04-17 | Release date: | 2013-04-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein. FEBS Open Bio, 3, 2013
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5KSS
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![BU of 5kss by Molmil](/molmil-images/mine/5kss) | Stationary phase survival protein E (SurE) from Xylella fastidiosa - XFSurE-Ds (Dimer Smaller) | Descriptor: | 5'-nucleotidase SurE, CHLORIDE ION, IODIDE ION, ... | Authors: | Machado, A.T.P, Fonseca, E.M.B, Dos Reis, M.A, Saraiva, A.M, Dos Santos, C.A, De Toledo, A.M.S, Polikarpov, I, De Souza, A.P, Aparicio, R, Iulek, J. | Deposit date: | 2016-07-09 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Conformational variability of the stationary phase survival protein E from Xylella fastidiosa revealed by X-ray crystallography, small-angle X-ray scattering studies, and normal mode analysis. Proteins, 85, 2017
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2W6U
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![BU of 2w6u by Molmil](/molmil-images/mine/2w6u) | Structures of P. aeruginosa FpvA bound to heterologous pyoverdines: FpvA-Pvd(G173)-Fe complex | Descriptor: | (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FE (III) ION, ... | Authors: | Greenwald, J, Nader, M, Celia, H, Gruffaz, C, Meyer, J.-M, Schalk, I.J, Pattus, F. | Deposit date: | 2008-12-19 | Release date: | 2009-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Fpva Bound to Non-Cognate Pyoverdines: Molecular Basis of Siderophore Recognition by an Iron Transporter. Mol.Microbiol., 72, 2009
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