6EQ9
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![BU of 6eq9 by Molmil](/molmil-images/mine/6eq9) | Crystal structure of JNK3 in complex with AMP-PCP | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Macedo, J.T, Stehle, T, Blaum, B.S. | Deposit date: | 2017-10-12 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3. ACS Omega, 3, 2018
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1P4Y
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6E9A
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![BU of 6e9a by Molmil](/molmil-images/mine/6e9a) | HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND | Descriptor: | (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-31 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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6E8U
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![BU of 6e8u by Molmil](/molmil-images/mine/6e8u) | Structure of the Mango-III (A10U) aptamer bound to TO1-Biotin | Descriptor: | 4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Trachman, R.J, Ferre-D'Amare, A.R. | Deposit date: | 2018-07-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure and functional reselection of the Mango-III fluorogenic RNA aptamer. Nat. Chem. Biol., 15, 2019
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6EGZ
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![BU of 6egz by Molmil](/molmil-images/mine/6egz) | Crystal structure of cytochrome c in complex with di-PEGylated sulfonatocalix[4]arene | Descriptor: | Cytochrome c iso-1, HEME C, SODIUM ION, ... | Authors: | Mummidivarapu, V.V.S, Rennie, M.L, Crowley, P.B. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Noncovalent PEGylation via Sulfonatocalix[4]arene-A Crystallographic Proof. Bioconjug.Chem., 29, 2018
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6EF6
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![BU of 6ef6 by Molmil](/molmil-images/mine/6ef6) | Structure of the microcompartment-associated aminopropanol kinase | Descriptor: | (2R)-1-methoxypropan-2-amine, ACETATE ION, Aminoglycoside phosphotransferase, ... | Authors: | Mallette, E, Kimber, M.S. | Deposit date: | 2018-08-16 | Release date: | 2018-10-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural and kinetic characterization of (S)-1-amino-2-propanol kinase from the aminoacetone utilization microcompartment ofMycobacterium smegmatis. J.Biol.Chem., 293, 2018
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3KEU
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4ZZ9
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![BU of 4zz9 by Molmil](/molmil-images/mine/4zz9) | Crystal structure of T75S mutant of Triosephosphate isomerase from Plasmodium falciparum | Descriptor: | 1,2-ETHANEDIOL, SODIUM ION, Triosephosphate isomerase | Authors: | Bandyopadhyay, D, Murthy, M.R.N, Balaram, H, Balaram, P. | Deposit date: | 2015-05-22 | Release date: | 2015-07-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Probing the role of highly conserved residues in triosephosphate isomerase - analysis of site specific mutants at positions 64 and 75 in the Plasmodial enzyme Febs J., 282, 2015
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4ZU4
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![BU of 4zu4 by Molmil](/molmil-images/mine/4zu4) | X-ray structure of the 3,4-ketoisomerase domain of FdtD from Shewanella denitrificans | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PHOSPHATE ION, ... | Authors: | Thoden, J.B, Vinogradov, E, Gilbert, M, Salinger, A.J, Holden, H.M. | Deposit date: | 2015-05-15 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Bacterial Sugar 3,4-Ketoisomerases: Structural Insight into Product Stereochemistry. Biochemistry, 54, 2015
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3K9X
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![BU of 3k9x by Molmil](/molmil-images/mine/3k9x) | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | Deposit date: | 2009-10-16 | Release date: | 2009-12-15 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577 Bioorg.Med.Chem.Lett., 19, 2009
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7VVR
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![BU of 7vvr by Molmil](/molmil-images/mine/7vvr) | Bovine cytochrome c oxidese in CN-bound mixed valence state at 50 K | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Tsukihara, T. | Deposit date: | 2021-11-08 | Release date: | 2022-11-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystallographic cyanide-probing for cytochrome c oxidase reveals structural bases suggesting that a putative proton transfer H-pathway pumps protons. J.Biol.Chem., 299, 2023
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6FQV
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![BU of 6fqv by Molmil](/molmil-images/mine/6fqv) | 2.60A BINARY COMPLEX OF S.AUREUS GYRASE with UNCLEAVED DNA | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, DNA gyrase subunit B,DNA gyrase subunit B, ... | Authors: | Bax, B.D, Germe, T, Basque, E, Maxwell, A. | Deposit date: | 2018-02-14 | Release date: | 2018-04-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance. Nucleic Acids Res., 46, 2018
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7VUW
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![BU of 7vuw by Molmil](/molmil-images/mine/7vuw) | Bovine heart cytochrome c oxidase in the cyanide-bound fully oxidized state at 50 K | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Tsukihara, T. | Deposit date: | 2021-11-04 | Release date: | 2022-11-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic cyanide-probing for cytochrome c oxidase reveals structural bases suggesting that a putative proton transfer H-pathway pumps protons. J.Biol.Chem., 299, 2023
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3ZUY
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![BU of 3zuy by Molmil](/molmil-images/mine/3zuy) | Crystal structure of a bacterial homologue of the bile acid sodium symporter ASBT. | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, PHOSPHATIDYLETHANOLAMINE, SODIUM ION, ... | Authors: | Hu, N.-J, Iwata, S, Cameron, A.D, Drew, D. | Deposit date: | 2011-07-21 | Release date: | 2011-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a Bacterial Homologue of the Bile Acid Sodium Symporter Asbt. Nature, 478, 2011
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5AYI
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![BU of 5ayi by Molmil](/molmil-images/mine/5ayi) | Crystal structure of GH1 Beta-glucosidase TD2F2 N223Q mutant | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, BETA-GLUCOSIDASE, GLYCEROL, ... | Authors: | Jo, T, Manninen, J.A, Matsuzawa, T, Uchiyama, T, Yaoi, K, Arakawa, T, Fushinobu, S. | Deposit date: | 2015-08-21 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure and identification of a key amino acid for glucose tolerance, substrate specificity, and transglycosylation activity of metagenomic beta-glucosidase Td2F2 Febs J., 283, 2016
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6G2W
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![BU of 6g2w by Molmil](/molmil-images/mine/6g2w) | Crystal structure of the p97 D2 domain in a helical split-washer conformation | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, ... | Authors: | Stach, L, Morgan, R.M.L, Freemont, P.S. | Deposit date: | 2018-03-23 | Release date: | 2019-04-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.678 Å) | Cite: | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. Febs Lett., 594, 2020
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3KAM
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5B3S
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![BU of 5b3s by Molmil](/molmil-images/mine/5b3s) | Bovine heart cytochrome c oxidase in the carbon monoxide-bound mixed-valence state at 1.68 angstrom resolution (50 K) | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Shinzawa-Ito, K, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2016-03-11 | Release date: | 2017-03-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Bovine heart cytochrome c oxidase in the carbon monoxide-bound mixed-valence state at 1.68 angstrom resolution (50 K) To Be Published
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5B6H
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6DJ5
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![BU of 6dj5 by Molmil](/molmil-images/mine/6dj5) | HIV-1 protease with mutation L76V in complex with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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5C6X
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![BU of 5c6x by Molmil](/molmil-images/mine/5c6x) | Crystal structure of C-As lyase with Co(II) | Descriptor: | COBALT (II) ION, GLYCEROL, Glyoxalase/bleomycin resistance protein/dioxygenase, ... | Authors: | Venkadesh, S, Yoshinaga, M, Sankaran, B, Kandavelu, P, Rosen, B.P. | Deposit date: | 2015-06-23 | Release date: | 2016-07-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of C-As lyase with Co(II) To Be Published
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3KN4
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![BU of 3kn4 by Molmil](/molmil-images/mine/3kn4) | AGAO 6-phenyl-2,3-hexadienylamine complex | Descriptor: | COPPER (II) ION, GLYCEROL, Phenylethylamine oxidase, ... | Authors: | Nguyen, Y.H, Ernberg, K.E, Guss, J.M. | Deposit date: | 2009-11-12 | Release date: | 2010-10-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | AGAO 6-phenyl-2,3-hexadienylamine complex To be Published
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3WH5
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![BU of 3wh5 by Molmil](/molmil-images/mine/3wh5) | Crystal structure of GH1 beta-glucosidase Td2F2 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, GLYCEROL, SODIUM ION, ... | Authors: | Jo, T, Fushinobu, S, Uchiyama, T, Yaoi, K. | Deposit date: | 2013-08-21 | Release date: | 2014-09-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure and identification of a key amino acid for glucose tolerance, substrate specificity, and transglycosylation activity of metagenomic beta-glucosidase Td2F2. Febs J., 283, 2016
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6DMI
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![BU of 6dmi by Molmil](/molmil-images/mine/6dmi) | A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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1PLY
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![BU of 1ply by Molmil](/molmil-images/mine/1ply) | SODIUM IONS AND WATER MOLECULES IN THE STRUCTURE OF POLY D(A)(DOT)POLY D(T) | Descriptor: | DNA (5'-D(P*AP*AP*AP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*TP*T)-3'), SODIUM ION | Authors: | Chandrasekaran, R, Radha, A, Park, H.-S. | Deposit date: | 1995-02-28 | Release date: | 1995-06-03 | Last modified: | 2024-02-14 | Method: | FIBER DIFFRACTION (3.2 Å) | Cite: | Sodium ions and water molecules in the structure of poly(dA).poly(dT). Acta Crystallogr.,Sect.D, 51, 1995
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