2B8J
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![BU of 2b8j by Molmil](/molmil-images/mine/2b8j) | Crystal structure of AphA class B acid phosphatase/phosphotransferase ternary complex with adenosine and phosphate at 2 A resolution | Descriptor: | ADENOSINE, GOLD 3+ ION, GOLD ION, ... | Authors: | Calderone, V, Forleo, C, Benvenuti, M, Thaller, M.C, Rossolini, G.M, Mangani, S. | Deposit date: | 2005-10-07 | Release date: | 2005-11-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.033 Å) | Cite: | A structure-based proposal for the catalytic mechanism of the bacterial acid phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases J.Mol.Biol., 355, 2006
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2AJD
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![BU of 2ajd by Molmil](/molmil-images/mine/2ajd) | Porcine dipeptidyl peptidase IV (CD26) in complex with L-Pro-boro-L-Pro (boroPro) | Descriptor: | (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | Deposit date: | 2005-08-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV. J.Mol.Biol., 355, 2006
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2AJC
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![BU of 2ajc by Molmil](/molmil-images/mine/2ajc) | Porcine dipeptidyl peptidase IV (CD26) in complex with 4-(2-Aminoethyl)-benzene sulphonyl fluoride (AEBSF) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ... | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | Deposit date: | 2005-08-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV. J.Mol.Biol., 355, 2006
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4OE7
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![BU of 4oe7 by Molmil](/molmil-images/mine/4oe7) | Crystal structure of YagE, a KDG aldolase protein, in complex with aldol condensed product of pyruvate and glyoxal | Descriptor: | (4R)-4-hydroxy-2,5-dioxopentanoic acid, (4S)-4-hydroxy-2,5-dioxopentanoic acid, 1,2-ETHANEDIOL, ... | Authors: | Manoj Kumar, P, Baskar, V, Manicka, S, Krishnaswamy, S. | Deposit date: | 2014-01-12 | Release date: | 2014-12-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structure of YagE, a KDG aldolase protein, in complex with aldol condensed product of pyruvate and glyoxal To be Published
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6RX5
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![BU of 6rx5 by Molmil](/molmil-images/mine/6rx5) | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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3DIP
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![BU of 3dip by Molmil](/molmil-images/mine/3dip) | Crystal structure of an enolase protein from the environmental genome shotgun sequencing of the Sargasso Sea | Descriptor: | SULFATE ION, enolase | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Zhang, F, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-06-20 | Release date: | 2008-07-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of an enolase protein from the environmental genome shotgun sequencing of the Sargasso Sea To be Published
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3LVZ
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![BU of 3lvz by Molmil](/molmil-images/mine/3lvz) | New refinement of the crystal structure of BJP-1, a subclass B3 metallo-beta-lactamase of Bradyrhizobium japonicum | Descriptor: | Blr6230 protein, ZINC ION | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Stoczko, M, Rossolini, G.M, Mangani, S. | Deposit date: | 2010-02-23 | Release date: | 2011-01-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides. Antimicrob.Agents Chemother., 54, 2010
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2AJ8
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![BU of 2aj8 by Molmil](/molmil-images/mine/2aj8) | Porcine dipeptidyl peptidase IV (CD26) in complex with 7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione (BDPX) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE, ... | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | Deposit date: | 2005-08-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV. J.Mol.Biol., 355, 2006
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6R1T
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![BU of 6r1t by Molmil](/molmil-images/mine/6r1t) | Structure of LSD2/NPAC-linker/nucleosome core particle complex: Class 1, free nuclesome | Descriptor: | DNA (147-MER), HISTONE H2A, Histone H2A, ... | Authors: | Marabelli, C, Pilotto, S, Chittori, S, Subramaniam, S, Mattevi, A. | Deposit date: | 2019-03-15 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.02 Å) | Cite: | A Tail-Based Mechanism Drives Nucleosome Demethylation by the LSD2/NPAC Multimeric Complex. Cell Rep, 27, 2019
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6R1U
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![BU of 6r1u by Molmil](/molmil-images/mine/6r1u) | Structure of LSD2/NPAC-linker/nucleosome core particle complex: Class 2 | Descriptor: | DNA (147-MER), FLAVIN-ADENINE DINUCLEOTIDE, Histone H2A, ... | Authors: | Marabelli, C, Pilotto, S, Chittori, S, Subramaniam, S, Mattevi, A. | Deposit date: | 2019-03-15 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | A Tail-Based Mechanism Drives Nucleosome Demethylation by the LSD2/NPAC Multimeric Complex. Cell Rep, 27, 2019
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6R25
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![BU of 6r25 by Molmil](/molmil-images/mine/6r25) | Structure of LSD2/NPAC-linker/nucleosome core particle complex: Class 3 | Descriptor: | DNA (147-MER), FLAVIN-ADENINE DINUCLEOTIDE, H2B, ... | Authors: | Marabelli, C, Pilotto, S, Chittori, S, Subramaniam, S, Mattevi, A. | Deposit date: | 2019-03-15 | Release date: | 2019-04-24 | Method: | ELECTRON MICROSCOPY (4.61 Å) | Cite: | A Tail-Based Mechanism Drives Nucleosome Demethylation by the LSD2/NPAC Multimeric Complex. Cell Rep, 27, 2019
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4ONV
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![BU of 4onv by Molmil](/molmil-images/mine/4onv) | Crystal structure of YagE, a KDG aldolase protein in complex with 2-Keto-3-deoxy gluconate | Descriptor: | 1,2-ETHANEDIOL, 2-KETO-3-DEOXYGLUCONATE, GLYCEROL, ... | Authors: | Manoj Kumar, P, Bhaskar, V, Manicka, S, Krishnaswamy, S. | Deposit date: | 2014-01-29 | Release date: | 2015-01-14 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Crystal structure of YagE, a KDG aldolase protein in complex with 2-Keto-3-deoxy gluconate To be Published
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2XE0
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![BU of 2xe0 by Molmil](/molmil-images/mine/2xe0) | Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus | Descriptor: | 24MER DNA, ACETATE ION, I-CREI V2V3 VARIANT, ... | Authors: | Munoz, I.G, Prieto, J, Subramanian, S, Coloma, J, Redondo, P, Villate, M, Merino, N, Marenchino, M, D'Abramo, M, Gervasio, F.L, Grizot, S, Daboussi, F, Smith, J, Chion-Sotine, I, Paques, F, Duchateau, P, Alibes, A, Stricher, F, Serrano, L, Blanco, F.J, Montoya, G. | Deposit date: | 2010-05-10 | Release date: | 2010-09-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Molecular Basis of Engineered Meganuclease Targeting of the Endogenous Human Rag1 Locus Nucleic Acids Res., 39, 2011
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1UWF
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![BU of 1uwf by Molmil](/molmil-images/mine/1uwf) | 1.7 A resolution structure of the receptor binding domain of the FimH adhesin from uropathogenic E. coli | Descriptor: | FIMH PROTEIN, GLYCEROL, butyl alpha-D-mannopyranoside | Authors: | Bouckaert, J, Berglund, J, Genst, E.D, Cools, L, Hung, C.-S, Wuhrer, M, Zavialov, A, Langermann, S, Hultgren, S, Wyns, L, Oscarson, S, Knight, S.D, De Greve, H. | Deposit date: | 2004-02-05 | Release date: | 2005-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Receptor Binding Studies Disclose a Novel Class of High-Affinity Inhibitors of the Escherichia Coli Fimh Adhesin. Mol.Microbiol., 55, 2005
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6RX6
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![BU of 6rx6 by Molmil](/molmil-images/mine/6rx6) | Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
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3I0T
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![BU of 3i0t by Molmil](/molmil-images/mine/3i0t) | Sulfur-SAD at long wavelength: Structure of BH3703 from Bacillus halodurans | Descriptor: | BH3703 protein, SULFATE ION | Authors: | Ramagopal, U.A, Toro, R, Wasserman, S, Burley, S.K, Almo, S.C. | Deposit date: | 2009-06-25 | Release date: | 2009-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Sulfur-SAD at long wavelength: Structure of BH3703 from Bacillus halodurans To be published
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3GKB
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![BU of 3gkb by Molmil](/molmil-images/mine/3gkb) | Crystal structure of a putative enoyl-CoA hydratase from Streptomyces avermitilis | Descriptor: | GLYCEROL, Putative enoyl-CoA hydratase | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Chang, S, Romero, R, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-03-10 | Release date: | 2009-03-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a putative enoyl-CoA hydratase from Streptomyces avermitilis To be Published
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6HNC
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![BU of 6hnc by Molmil](/molmil-images/mine/6hnc) | Trypanosoma brucei PTR1 in complex with cycloguanil | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-14 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
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6HOW
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![BU of 6how by Molmil](/molmil-images/mine/6how) | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). | Descriptor: | (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-18 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
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7A5Y
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![BU of 7a5y by Molmil](/molmil-images/mine/7a5y) | Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with Rp-dGTP-alphaS (T8T) and Mg | Descriptor: | 2'-deoxyguanosine-5'-O-(1-thiotriphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION, ... | Authors: | Morris, E.R, Kunzelmann, S, Caswell, S.J, Purkiss, A, Taylor, I.A. | Deposit date: | 2020-08-24 | Release date: | 2021-05-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Probing the Catalytic Mechanism and Inhibition of SAMHD1 Using the Differential Properties of R p - and S p -dNTP alpha S Diastereomers. Biochemistry, 60, 2021
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2B82
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![BU of 2b82 by Molmil](/molmil-images/mine/2b82) | Crystal structure of AphA class B acid phosphatase/phosphotransferase ternary complex with adenosine and phosphate bound to the catalytic metal at 1.2 A resolution | Descriptor: | ADENOSINE, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Calderone, V, Forleo, C, Benvenuti, M, Thaller, M.C, Rossolini, G.M, Mangani, S. | Deposit date: | 2005-10-06 | Release date: | 2005-11-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A structure-based proposal for the catalytic mechanism of the bacterial acid phosphatase AphA belonging to the DDDD superfamily of phosphohydrolases J.Mol.Biol., 355, 2006
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3GTZ
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![BU of 3gtz by Molmil](/molmil-images/mine/3gtz) | Crystal structure of a putative translation initiation inhibitor from Salmonella typhimurium | Descriptor: | GLYCEROL, Putative translation initiation inhibitor | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Miller, S, Romero, R, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-03-28 | Release date: | 2009-04-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of a putative translation initiation inhibitor from Salmonella typhimurium To be Published
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3KP9
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![BU of 3kp9 by Molmil](/molmil-images/mine/3kp9) | Structure of a bacterial homolog of vitamin K epoxide reductase | Descriptor: | MERCURY (II) ION, UBIQUINONE-10, VKORC1/thioredoxin domain protein | Authors: | Li, W, Schulman, S, Dutton, R.J, Boyd, D, Beckwith, J, Rapoport, T.A. | Deposit date: | 2009-11-16 | Release date: | 2010-02-09 | Last modified: | 2021-10-13 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure of a bacterial homologue of vitamin K epoxide reductase. Nature, 463, 2010
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3HBR
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![BU of 3hbr by Molmil](/molmil-images/mine/3hbr) | Crystal structure of OXA-48 beta-lactamase | Descriptor: | 1,2-ETHANEDIOL, OXA-48 | Authors: | Calderone, V, Mangani, S, Benvenuti, M, Rossolini, G.M, Docquier, J.D. | Deposit date: | 2009-05-05 | Release date: | 2009-06-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the OXA-48 beta-lactamase reveals mechanistic diversity among class D carbapenemases. Chem.Biol., 16, 2009
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3GUY
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![BU of 3guy by Molmil](/molmil-images/mine/3guy) | Crystal structure of a short-chain dehydrogenase/reductase from Vibrio parahaemolyticus | Descriptor: | Short-chain dehydrogenase/reductase SDR | Authors: | Patskovsky, Y, Bonanno, J.B, Freeman, J, Bain, K.T, Miller, S, Sampathkumar, P, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-03-30 | Release date: | 2009-04-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of a short-chain dehydrogenase/reductase from Vibrio parahaemolyticus To be Published
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