8CNF
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8H7P
| Crystal structure of aqualigase bound with Suc-AAPF | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, CALCIUM ION, Subtilisin, ... | Authors: | Li, H, Ma, M.Z, Zhang, L.J, Dai, L, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-10-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal structure of aqualigase bound with Suc-AAPF To Be Published
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8CNP
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8H7O
| Crystal structure of aqualigase | Descriptor: | CALCIUM ION, ISOPROPYL ALCOHOL, Subtilisin | Authors: | Li, H, Ma, M.Z, Zhang, L.J, Dai, L, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-10-20 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of aqualigase To Be Published
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1DZ9
| Putative oxo complex of P450cam from Pseudomonas putida | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, CYTOCHROME P450-CAM, ... | Authors: | Schlichting, I, Berendzen, J, Chu, K, Stock, A.M, Maves, S.A, Benson, D.E, Sweet, R.M, Ringe, D, Petsko, G.A, Sligar, S.G. | Deposit date: | 2000-02-18 | Release date: | 2000-03-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Catalytic Pathway of Cytochrome P450Cam at Atomic Resolution Science, 287, 2000
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3UY4
| Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5 | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCEROL, PANTOTHENOIC ACID, ... | Authors: | Kim, Y, Zhou, M, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-12-05 | Release date: | 2011-12-28 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5 To be Published
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1HDB
| ANALYSIS OF THE CRYSTAL STRUCTURE, MOLECULAR MODELING AND INFRARED SPECTROSCOPY OF THE DISTAL BETA-HEME POCKET VALINE67(E11)-THREONINE MUTATION OF HEMOGLOBIN | Descriptor: | HEMOGLOBIN (DEOXY) BETA-V67T, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Pechik, I, Ji, X, Fronticelli, C, Gilliland, G.L. | Deposit date: | 1995-04-14 | Release date: | 1996-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic, molecular modeling, and biophysical characterization of the valine beta 67 (E11)-->threonine variant of hemoglobin. Biochemistry, 35, 1996
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5U24
| X-ray structure of the WlaRG aminotransferase from campylobacter jejuni, K184A mutant in complex with TDP-Fuc3N | Descriptor: | (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | Deposit date: | 2016-11-29 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase. Protein Sci., 26, 2017
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5U21
| X-ray structure of the WlaRF aminotransferase from Campylobacter jejuni, K184A mutant in complex with TDP-Qui3N | Descriptor: | (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Thoden, J.B, Holden, H.M, Dow, G.T, Gilbert, M. | Deposit date: | 2016-11-29 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase. Protein Sci., 26, 2017
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7ZPB
| Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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5N0H
| Crystal structure of NDM-1 in complex with hydrolyzed meropenem - new refinement | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | Deposit date: | 2017-02-03 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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1GUG
| MopII from Clostridium pasteurianum complexed with tungstate | Descriptor: | CHLORIDE ION, MOLYBDATE BINDING PROTEIN II, SODIUM ION, ... | Authors: | Schuettelkopf, A.W, Harrison, J.A, Hunter, W.N. | Deposit date: | 2002-01-25 | Release date: | 2002-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Passive Acquisition of Ligand by the Mopii Molbindin from Clostridium Pasteurianum: Structures of Apo and Oxyanion-Bound Forms J.Biol.Chem., 277, 2002
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7ZU6
| Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to tetra-vanadate ion (structure 1) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CYCLO-TETRAMETAVANADATE, Lysozyme, ... | Authors: | Tito, G, Merlino, A, Ferraro, G. | Deposit date: | 2022-05-11 | Release date: | 2023-05-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.183 Å) | Cite: | Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2. Angew.Chem.Int.Ed.Engl., 62, 2023
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1KU6
| Fasciculin 2-Mouse Acetylcholinesterase Complex | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Burmeister, W, Taylor, P, Marchot, P. | Deposit date: | 2002-01-21 | Release date: | 2003-12-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site. EMBO J., 22, 2003
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8UOZ
| EmrE structure in the TPP-bound state (WT/E14Q heterodimer) | Descriptor: | SMR family multidrug efflux protein EmrE, TETRAPHENYLPHOSPHONIUM | Authors: | Li, J, Sae Her, A, Besch, A, Ramirez, B, Crames, M, Banigan, J.R, Mueller, C, Marsiglia, W.M, Zhang, Y, Traaseth, N.J. | Deposit date: | 2023-10-20 | Release date: | 2024-05-29 | Last modified: | 2024-07-03 | Method: | SOLID-STATE NMR, SOLUTION NMR | Cite: | Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE. Nat Commun, 15, 2024
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7PTK
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5NBK
| NDM-1 metallo-beta-lactamase: a parsimonious interpretation of the diffraction data | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Metallo-beta-lactamase type 2, ... | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | Deposit date: | 2017-03-02 | Release date: | 2018-10-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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7QBR
| Human butyrylcholinesterase in complex with (Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2021-11-19 | Release date: | 2022-11-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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7QBQ
| Human butyrylcholinesterase in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide | Descriptor: | 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | Deposit date: | 2021-11-19 | Release date: | 2022-11-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B, 13, 2023
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7ZW3
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5N0I
| Crystal structure of NDM-1 in complex with beta-mercaptoethanol - new refinement | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | Deposit date: | 2017-02-03 | Release date: | 2017-04-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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8SKL
| PTP1B in complex with 182 | Descriptor: | 1,2-ETHANEDIOL, 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, CHLORIDE ION, ... | Authors: | Babon, J.J, Chen, H, Tiganis, T. | Deposit date: | 2023-04-20 | Release date: | 2023-08-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A small molecule inhibitor of PTP1B and PTPN2 enhances T cell anti-tumor immunity. Nat Commun, 14, 2023
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1HN2
| CRYSTAL STRUCTURE OF BOVINE OBP COMPLEXED WITH AMINOANTHRACENE | Descriptor: | (3R)-oct-1-en-3-ol, ANTHRACEN-1-YLAMINE, ODORANT-BINDING PROTEIN | Authors: | Vincent, F, Spinelli, S, Tegoni, M, Cambillau, C. | Deposit date: | 2000-12-05 | Release date: | 2001-12-05 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The insect attractant 1-octen-3-ol is the natural ligand of bovine odorant-binding protein. J.Biol.Chem., 276, 2001
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5D4A
| Crystal Structure of FABP4 in complex with 3-(2-phenyl-1H-indol-1-yl)propanoic acid | Descriptor: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | Deposit date: | 2015-08-07 | Release date: | 2016-06-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis Acs Med.Chem.Lett., 7, 2016
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8RZB
| IL-1beta in complex with covalent DEL hit | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | Authors: | Rondeau, J.-M, Lehmann, S. | Deposit date: | 2024-02-12 | Release date: | 2024-05-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches. J.Med.Chem., 67, 2024
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