6S39
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![BU of 6s39 by Molmil](/molmil-images/mine/6s39) | Fragment AZ-018 binding at the p53pT387/14-3-3 sigma interface | Descriptor: | 14-3-3 protein sigma, 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide, CALCIUM ION, ... | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C. | Deposit date: | 2019-06-24 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces. J.Med.Chem., 63, 2020
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4MFA
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![BU of 4mfa by Molmil](/molmil-images/mine/4mfa) | Structure of human DNA polymerase beta complexed with nicked DNA containing a mismatched template O6MG and incoming TTP | Descriptor: | DNA polymerase beta, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Koag, M.C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-08-27 | Release date: | 2014-08-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structures of human DNA polymerase beta inserting bases opposite templating O6MG To be Published
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3AB5
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![BU of 3ab5 by Molmil](/molmil-images/mine/3ab5) | |
4LOX
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![BU of 4lox by Molmil](/molmil-images/mine/4lox) | |
4LZ7
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4LT7
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![BU of 4lt7 by Molmil](/molmil-images/mine/4lt7) | Crystal structure of the c2a domain of rabphilin-3a in complex with a calcium | Descriptor: | CALCIUM ION, Rabphilin-3A | Authors: | Verdaguer, N, Ferrer-Orta, C, Buxaderas, M, Corbalan-Garcia, S, Perez-Sanchez, D, Guerrero-Valero, M, Luengo, G, Pous, J, Guerra, P, Gomez-Fernandez, J.C, Guillen, J. | Deposit date: | 2013-07-23 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into the Ca2+ and PI(4,5)P2 binding modes of the C2 domains of rabphilin 3A and synaptotagmin 1. Proc.Natl.Acad.Sci.USA, 110, 2013
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3NSH
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![BU of 3nsh by Molmil](/molmil-images/mine/3nsh) | BACE-1 in complex with ELN475957 | Descriptor: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | Authors: | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | Deposit date: | 2010-07-01 | Release date: | 2010-09-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg.Med.Chem.Lett., 20, 2010
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3NUD
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![BU of 3nud by Molmil](/molmil-images/mine/3nud) | The structure of 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase from mycobacterium tuberculosis complexed with phenylalanine | Descriptor: | PHENYLALANINE, PHOSPHATE ION, Probable 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase AroG | Authors: | Parker, E.J, Jameson, G.B, Jiao, W, Webby, C.J, Baker, E.N, Baker, H.M. | Deposit date: | 2010-07-06 | Release date: | 2010-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synergistic allostery, a sophisticated regulatory network for the control of aromatic amino acid biosynthesis in Mycobacterium tuberculosis J.Biol.Chem., 285, 2010
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3NV6
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![BU of 3nv6 by Molmil](/molmil-images/mine/3nv6) | Crystal Structure of Camphor-Bound CYP101D2 | Descriptor: | CAMPHOR, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | Authors: | Yang, W, Bell, S.G, Wang, H, Zhou, W.H, Bartlam, M, Wong, L.L, Rao, Z. | Deposit date: | 2010-07-08 | Release date: | 2010-11-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structure of CYP101D2 unveils a potential path for substrate entry into the active site Biochem.J., 433, 2011
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3NX2
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![BU of 3nx2 by Molmil](/molmil-images/mine/3nx2) | Enterobacter sp. Px6-4 Ferulic Acid Decarboxylase in complex with substrate analogues | Descriptor: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Ferulic acid decarboxylase | Authors: | Gu, W, Yang, J.K, Lou, Z.Y, Meng, Z.H, Zhang, K.-Q. | Deposit date: | 2010-07-12 | Release date: | 2011-02-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural Basis of Enzymatic Activity for the Ferulic Acid Decarboxylase (FADase) from Enterobacter sp. Px6-4 Plos One, 6, 2011
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4MLF
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![BU of 4mlf by Molmil](/molmil-images/mine/4mlf) | Crystal structure for the complex of thrombin mutant D102N and hirudin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Hirudin variant-1, ... | Authors: | Vogt, A.D, Pozzi, N, Chen, Z, Di Cera, E. | Deposit date: | 2013-09-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Essential role of conformational selection in ligand binding. Biophys.Chem., 186C, 2014
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4MJP
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![BU of 4mjp by Molmil](/molmil-images/mine/4mjp) | E. coli sliding clamp in complex with (R)-Vedaprofen | Descriptor: | (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-09-04 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs. Chem.Biol., 21, 2014
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4MSH
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![BU of 4msh by Molmil](/molmil-images/mine/4msh) | Crystal Structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3-dihydro-1,3-benzothiazol-2-amine) | Descriptor: | 4-chloro-1,3-benzothiazol-2-amine, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | Deposit date: | 2013-09-18 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography. J Biomol Screen, 19, 2014
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3NX1
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![BU of 3nx1 by Molmil](/molmil-images/mine/3nx1) | Crystal structure of Enterobacter sp. Px6-4 Ferulic Acid Decarboxylase | Descriptor: | Ferulic acid decarboxylase | Authors: | Gu, W, Yang, J.K, Lou, Z.Y, Meng, Z.H, Zhang, K.-Q. | Deposit date: | 2010-07-12 | Release date: | 2011-02-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis of Enzymatic Activity for the Ferulic Acid Decarboxylase (FADase) from Enterobacter sp. Px6-4 Plos One, 6, 2011
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3AHA
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![BU of 3aha by Molmil](/molmil-images/mine/3aha) | Crystal structure of the complex between gp41 fragments N36 and C34 mutant N126K/E137Q | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Transmembrane protein gp41 | Authors: | Izumi, K, Nakamura, S, Nakano, H, Shimura, K, Sakagami, Y, Oishi, S, Uchiyama, S, Ohkubo, T, Kobayashi, Y, Fujii, N, Matsuoka, M, Kodama, E.N. | Deposit date: | 2010-04-22 | Release date: | 2010-05-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Characterization of HIV-1 resistance to a fusion inhibitor, N36, derived from the gp41 amino terminal heptad repeat. Antiviral Res., 2010
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4MJQ
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![BU of 4mjq by Molmil](/molmil-images/mine/4mjq) | E. coli sliding clamp in complex with Bromfenac | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yin, Z, Oakley, A.J. | Deposit date: | 2013-09-04 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs. Chem.Biol., 21, 2014
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3ASV
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![BU of 3asv by Molmil](/molmil-images/mine/3asv) | The Closed form of serine dehydrogenase complexed with NADP+ | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHOSPHATE ION, Short-chain dehydrogenase/reductase SDR | Authors: | Yamazawa, R, Nakajima, Y, Yoshimoto, T, Ito, K. | Deposit date: | 2010-12-21 | Release date: | 2011-10-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of serine dehydrogenase from Escherichia coli: important role of the C-terminal region for closed-complex formation. J.Biochem., 149, 2011
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3NTS
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3O2X
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![BU of 3o2x by Molmil](/molmil-images/mine/3o2x) | MMP-13 in complex with selective tetrazole core inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Collagenase 3, ... | Authors: | Kiefer, J.R, Barta, T.E, Becker, D.P, Mathis, K.J, Williams, J. | Deposit date: | 2010-07-22 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | MMP-13 in complex with selective tetrazole core inhibitor To be Published
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3NV9
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![BU of 3nv9 by Molmil](/molmil-images/mine/3nv9) | Crystal structure of Entamoeba histolytica Malic Enzyme | Descriptor: | ACETATE ION, GLYCEROL, Malic enzyme, ... | Authors: | Dutta, D, Chakrabarty, A, Ghosh, S.K, Das, A.K. | Deposit date: | 2010-07-08 | Release date: | 2011-07-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural and functional characterization of Entamoeba histolytica Malic enzyme To be Published
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3ATL
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![BU of 3atl by Molmil](/molmil-images/mine/3atl) | Crystal structure of trypsin complexed with benzamidine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Tanaka, I. | Deposit date: | 2011-01-05 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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4MQR
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![BU of 4mqr by Molmil](/molmil-images/mine/4mqr) | Mycobaterium tuberculosis transaminase BioA complexed with E)-5-hydroxy-4-(((Z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4-dihydropyridin-3-yl)methyl phosphate | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | Authors: | Finzel, B.C, Dai, R. | Deposit date: | 2013-09-16 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides. Chembiochem, 15, 2014
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3NV8
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![BU of 3nv8 by Molmil](/molmil-images/mine/3nv8) | The structure of 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase in complex with phosphoenol pyruvate and manganese (thesit-free) | Descriptor: | CHLORIDE ION, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Parker, E.J, Jameson, G.B, Jiao, W, Hutton, R.H, Webby, C.J, Baker, E.N, Baker, H.M. | Deposit date: | 2010-07-08 | Release date: | 2010-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Synergistic allostery, a sophisticated regulatory network for the control of aromatic amino acid biosynthesis in Mycobacterium tuberculosis J.Biol.Chem., 285, 2010
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2YHI
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![BU of 2yhi by Molmil](/molmil-images/mine/2yhi) | Trypanosoma brucei PTR1 in complex with inhibitor WH16 | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | Deposit date: | 2011-05-03 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. ACS Omega, 2, 2017
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2YA0
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![BU of 2ya0 by Molmil](/molmil-images/mine/2ya0) | Catalytic Module of the Multi-modular glycogen-degrading pneumococcal virulence factor SpuA | Descriptor: | CALCIUM ION, GLYCEROL, PUTATIVE ALKALINE AMYLOPULLULANASE, ... | Authors: | Lammerts van Bueren, A, Ficko-Blean, E, Pluvinage, B, Hehemann, J.H, Higgins, M.A, Deng, L, Ogunniyi, A.D, Stroeher, U.H, Warry, N.E, Burke, R.D, Czjzek, M, Paton, J.C, Vocadlo, D.J, Boraston, A.B. | Deposit date: | 2011-02-17 | Release date: | 2011-04-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Conformation and Function of a Multimodular Glycogen-Degrading Pneumococcal Virulence Factor. Structure, 19, 2011
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