6F1N
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![BU of 6f1n by Molmil](/molmil-images/mine/6f1n) | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-11-22 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6F3O
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7ZIE
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6BDG
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![BU of 6bdg by Molmil](/molmil-images/mine/6bdg) | HFQ monomer in spacegroup p6 at 1.93 angstrom resolution | Descriptor: | RNA-binding protein Hfq | Authors: | Brown, C, Zhang, K, Seo, C, Ellis, M.J, Hanniford, D.B, Junop, M. | Deposit date: | 2017-10-23 | Release date: | 2017-11-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.964 Å) | Cite: | HFQ monomer in spacegroup p6 at 1.93 angstrom resolution To Be Published
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6F6G
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5KE4
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![BU of 5ke4 by Molmil](/molmil-images/mine/5ke4) | Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)- N,N-dimethylethanamine (BPC) | Descriptor: | 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine, Soluble acetylcholine receptor | Authors: | Bobango, J, Wu, J, Talley, I.T, Ralston, R, Sankaran, B, Talley, T.T. | Deposit date: | 2016-06-09 | Release date: | 2016-07-06 | Method: | X-RAY DIFFRACTION (2.554 Å) | Cite: | Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-
N,N-dimethylethanamine (BPC) To Be Published
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5KEZ
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6FCA
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![BU of 6fca by Molmil](/molmil-images/mine/6fca) | Catalytic subunit HisG from Psychrobacter arcticus ATP phosphoribosyltransferase (HisZG ATPPRT) in complex with PRPP | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ATP phosphoribosyltransferase | Authors: | Alphey, M.S, Ge, Y, Fisher, G, Czekster, C.M, Naismith, J.H, da Silva, R.G. | Deposit date: | 2017-12-20 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase Acs Catalysis, 2018
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6PQB
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6AX2
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6POI
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![BU of 6poi by Molmil](/molmil-images/mine/6poi) | Crystal Structure of EcDsbA in complex phenyl ether 25 | Descriptor: | (6-phenoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2019-07-04 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
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5KDS
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![BU of 5kds by Molmil](/molmil-images/mine/5kds) | ZmpB metallopeptidase in complex with an O-glycopeptide (a2,6-sialylated core-3 pentapeptide). | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-alpha-D-galactopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Noach, I, Ficko-Blean, E, Stuart, C, Boraston, A.B. | Deposit date: | 2016-06-08 | Release date: | 2017-01-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6POQ
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![BU of 6poq by Molmil](/molmil-images/mine/6poq) | Crystal Structure of EcDsbA in complex with anisidine 16 | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid | Authors: | Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2019-07-04 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
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6YI4
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![BU of 6yi4 by Molmil](/molmil-images/mine/6yi4) | Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Zak, K.M, Zhou, R.X, Softley, C.A, Bostock, M.J, Sattler, M, Popowicz, G.M. | Deposit date: | 2020-03-31 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion Not published
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6PRD
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![BU of 6prd by Molmil](/molmil-images/mine/6prd) | S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H) | Descriptor: | 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6F3T
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![BU of 6f3t by Molmil](/molmil-images/mine/6f3t) | Crystal structure of the human TAF5-TAF6-TAF9 complex | Descriptor: | CHLORIDE ION, Transcription initiation factor TFIID subunit 5, Transcription initiation factor TFIID subunit 6, ... | Authors: | Haffke, M, Berger, I. | Deposit date: | 2017-11-28 | Release date: | 2018-12-05 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Chaperonin CCT checkpoint function in basal transcription factor TFIID assembly. Nat. Struct. Mol. Biol., 25, 2018
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6BH3
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8A97
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![BU of 8a97 by Molmil](/molmil-images/mine/8a97) | ROOM TEMPERATURE CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) UNDER XENON PRESSURE (30 bar) | Descriptor: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, D(-)-TARTARIC ACID, XENON | Authors: | Bui, S, Prange, T, Steiner, R.A. | Deposit date: | 2022-06-27 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.897 Å) | Cite: | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
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5KGX
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![BU of 5kgx by Molmil](/molmil-images/mine/5kgx) | HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | Descriptor: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid, Integrase, SULFATE ION | Authors: | Feng, L, Kobe, M, Kvaratskhelia, M. | Deposit date: | 2016-06-13 | Release date: | 2016-10-19 | Last modified: | 2018-03-07 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Indole-based allosteric inhibitors of HIV-1 integrase. Bioorg.Med.Chem.Lett., 26, 2016
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6PR7
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![BU of 6pr7 by Molmil](/molmil-images/mine/6pr7) | S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6F6B
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6PR9
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![BU of 6pr9 by Molmil](/molmil-images/mine/6pr9) | S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H) | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one, Dihydrofolate reductase, GLYCEROL, ... | Authors: | Bourne, C.R, Thomas, L.M. | Deposit date: | 2019-07-10 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase. Eur.J.Med.Chem., 200, 2020
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6PRA
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6YOY
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6YP2
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