4NLN
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![BU of 4nln by Molmil](/molmil-images/mine/4nln) | Structure of human DNA polymerase beta complexed with nicked DNA containing a template 8BrG and incoming CTP | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*(BGM)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*AP*C)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-11-14 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.261 Å) | Cite: | Structural basis for promutagenicity of 8-halogenated Guanine. J.Biol.Chem., 289, 2014
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4NLZ
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![BU of 4nlz by Molmil](/molmil-images/mine/4nlz) | Structure of human DNA polymerase beta complexed with nicked DNA containing a mismatched template 8BrG and incoming GTP | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*(BGM)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*AP*G)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-11-14 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.683 Å) | Cite: | Structural basis for promutagenicity of 8-halogenated Guanine. J.Biol.Chem., 289, 2014
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4LXL
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![BU of 4lxl by Molmil](/molmil-images/mine/4lxl) | Crystal structure of JMJD2B complexed with pyridine-2,4-dicarboxylic acid and H3K9me3 | Descriptor: | H3 peptide, Lysine-specific demethylase 4B, NICKEL (II) ION, ... | Authors: | Wang, W.-C, Chu, C.-H, Chen, C.-C. | Deposit date: | 2013-07-30 | Release date: | 2014-07-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structure of JMJD2B complexed with pyridine-2,4-dicarboxylic acid and H3K9me3 To be Published
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4LXH
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![BU of 4lxh by Molmil](/molmil-images/mine/4lxh) | Crystal Structure of the S105A mutant of a carbon-carbon bond hydrolase, DxnB2 from Sphingomonas wittichii RW1, in complex with 3-Cl HOPDA | Descriptor: | (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid, MCP Hydrolase, SODIUM ION | Authors: | Bhowmik, S, Bolin, J.T. | Deposit date: | 2013-07-29 | Release date: | 2013-09-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | The Lid Domain of the MCP Hydrolase DxnB2 Contributes to the Reactivity toward Recalcitrant PCB Metabolites. Biochemistry, 52, 2013
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4M08
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![BU of 4m08 by Molmil](/molmil-images/mine/4m08) | Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145V | Descriptor: | 1,2-ETHANEDIOL, Chlorite dismutase, IMIDAZOLE, ... | Authors: | Gysel, K, Hagmueller, A, Djinovic-Carugo, K. | Deposit date: | 2013-08-01 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.799 Å) | Cite: | Manipulating conserved heme cavity residues of chlorite dismutase: effect on structure, redox chemistry, and reactivity. Biochemistry, 53, 2014
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4M1H
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![BU of 4m1h by Molmil](/molmil-images/mine/4m1h) | X-ray crystal structure of Chlamydia trachomatis apo NrdB | Descriptor: | Ribonucleoside-diphosphate reductase subunit beta | Authors: | Boal, A.K, Rosenzweig, A.C. | Deposit date: | 2013-08-02 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.695 Å) | Cite: | Structural Basis for Assembly of the Mn(IV)/Fe(III) Cofactor in the Class Ic Ribonucleotide Reductase from Chlamydia trachomatis. Biochemistry, 52, 2013
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4LQR
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![BU of 4lqr by Molmil](/molmil-images/mine/4lqr) | Structure of CBM32-3 from a family 31 glycoside hydrolase from Clostridium perfringens | Descriptor: | CALCIUM ION, Glycosyl hydrolase, family 31/fibronectin type III domain protein | Authors: | Grondin, J.M, Furness, H.S, Duan, D, Spencer, C.A, Allingham, J.S, Smith, S.P. | Deposit date: | 2013-07-19 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Diverse modes of galacto-specific carbohydrate recognition by a family 31 glycoside hydrolase from Clostridium perfringens. Plos One, 12, 2017
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4LZB
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![BU of 4lzb by Molmil](/molmil-images/mine/4lzb) | Uracil binding pocket in Vaccinia virus uracil DNA glycosylase | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schormann, N, Chattopadhyay, D. | Deposit date: | 2013-07-31 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure of the uracil complex of Vaccinia virus uracil DNA glycosylase. Acta Crystallogr.,Sect.F, 69, 2013
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4NI3
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![BU of 4ni3 by Molmil](/molmil-images/mine/4ni3) | Crystal Structure of GH29 family alpha-L-fucosidase from Fusarium graminearum in the closed form | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-fucosidase GH29, ... | Authors: | Cao, H, Walton, J.D, Brumm, P, Phillips Jr, G.N. | Deposit date: | 2013-11-05 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3993 Å) | Cite: | Structure and Substrate Specificity of a Eukaryotic Fucosidase from Fusarium graminearum. J.Biol.Chem., 289, 2014
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4EVE
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![BU of 4eve by Molmil](/molmil-images/mine/4eve) | Crystal Structure HP-NAP from strain YS29 in apo form | Descriptor: | Neutrophil-activating protein, SULFATE ION | Authors: | Yokoyama, H, Tsuruta, O, Akao, N, Fujii, S. | Deposit date: | 2012-04-26 | Release date: | 2012-06-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of Helicobacter pylori neutrophil-activating protein with a di-nuclear ferroxidase center in a zinc or cadmium-bound form Biochem.Biophys.Res.Commun., 422, 2012
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4NXZ
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![BU of 4nxz by Molmil](/molmil-images/mine/4nxz) | DNA polymerase beta with O6mG in the template base opposite to incoming non-hydrolyzable TTP with manganese in the active site | Descriptor: | 5'-D(*CP*CP*GP*AP*CP*(6OG)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*A)-3', 5'-D(P*GP*TP*CP*GP*G)-3', ... | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-12-09 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.557 Å) | Cite: | Metal-dependent conformational activation explains highly promutagenic replication across O6-methylguanine by human DNA polymerase beta. J.Am.Chem.Soc., 136, 2014
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4NY1
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![BU of 4ny1 by Molmil](/molmil-images/mine/4ny1) | X-ray structure of the unliganded uridine phosphorylase from Yersinia pseudotuberculosis at 1.7 A resolution | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | Authors: | Balaev, V.V, Gabdoulkhakov, A.G, Lashkov, A.A, Mikhailov, A.M. | Deposit date: | 2013-12-10 | Release date: | 2015-01-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | X-ray structure of the unliganded uridine phosphorylase from Yersinia pseudotuberculosis at 1.7 A resolution TO BE PUBLISHED
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4NY8
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![BU of 4ny8 by Molmil](/molmil-images/mine/4ny8) | DNA polymerase beta with O6mG in the template base opposite to incoming non-hydrolyzable CTP with manganese in the active site | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, 5'-D(*CP*CP*GP*AP*CP*(6OG)P*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3', 5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*A)-3', ... | Authors: | Koag, M.-C, Min, K, Monzingo, A.F, Lee, S. | Deposit date: | 2013-12-10 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | Metal-dependent conformational activation explains highly promutagenic replication across O6-methylguanine by human DNA polymerase beta. J.Am.Chem.Soc., 136, 2014
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4O04
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![BU of 4o04 by Molmil](/molmil-images/mine/4o04) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J. | Deposit date: | 2013-12-13 | Release date: | 2014-12-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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4O0B
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![BU of 4o0b by Molmil](/molmil-images/mine/4o0b) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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4NE5
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![BU of 4ne5 by Molmil](/molmil-images/mine/4ne5) | Human MHF1-MHF2 complex | Descriptor: | Centromere protein S, Centromere protein X | Authors: | Zhao, Q, Saro, D, Sachpatzidis, A, Sung, P, Xiong, Y. | Deposit date: | 2013-10-28 | Release date: | 2013-12-25 | Last modified: | 2014-02-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The MHF complex senses branched DNA by binding a pair of crossover DNA duplexes. Nat Commun, 5, 2014
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4MJ3
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![BU of 4mj3 by Molmil](/molmil-images/mine/4mj3) | Haloalkane dehalogenase DmrA from Mycobacterium rhodesiae JS60 | Descriptor: | CHLORIDE ION, Haloalkane dehalogenase, POTASSIUM ION | Authors: | Fung, H, Gadd, M.S, Guss, J.M, Matthews, J.M. | Deposit date: | 2013-09-03 | Release date: | 2015-02-25 | Last modified: | 2015-08-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Biochemical and biophysical characterisation of haloalkane dehalogenases DmrA and DmrB in Mycobacterium strain JS60 and their role in growth on haloalkanes. Mol.Microbiol., 97, 2015
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4MJD
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![BU of 4mjd by Molmil](/molmil-images/mine/4mjd) | Crystal structure of ketosteroid isomerase fold protein Hmuk_0747 | Descriptor: | Ketosteroid isomerase fold protein Hmuk_0747, MAGNESIUM ION, SODIUM ION | Authors: | Chang, C, Holowicki, J, Bearden, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-09-03 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystal structure of ketosteroid isomerase fold protein Hmuk_0747 To be Published
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4MZC
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![BU of 4mzc by Molmil](/molmil-images/mine/4mzc) | Atomic Resolution Structure of PfGrx1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin | Authors: | Yogavel, M, Sharma, A. | Deposit date: | 2013-09-30 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.949 Å) | Cite: | Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins. Acta Crystallogr.,Sect.D, 70, 2014
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4N2I
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![BU of 4n2i by Molmil](/molmil-images/mine/4n2i) | Crystal structure of Protein Arginine Deiminase 2 (D177A, 10 mM Ca2+) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | Deposit date: | 2013-10-04 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design. Acs Chem.Biol., 10, 2015
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4FC2
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![BU of 4fc2 by Molmil](/molmil-images/mine/4fc2) | |
4N2D
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![BU of 4n2d by Molmil](/molmil-images/mine/4n2d) | Crystal structure of Protein Arginine Deiminase 2 (D123N, 0 mM Ca2+) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Protein-arginine deiminase type-2 | Authors: | Slade, D.J, Zhang, X, Fang, P, Dreyton, C.J, Zhang, Y, Gross, M.L, Guo, M, Coonrod, S.A, Thompson, P.R. | Deposit date: | 2013-10-04 | Release date: | 2015-02-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Protein arginine deiminase 2 binds calcium in an ordered fashion: implications for inhibitor design. Acs Chem.Biol., 10, 2015
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4N9X
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![BU of 4n9x by Molmil](/molmil-images/mine/4n9x) | Crystal Structure of the OCTAPRENYL-METHYL-METHOXY-BENZQ MOLECULE from Erwina carotovora subsp. atroseptica strain SCRI 1043 / ATCC BAA-672, Northeast Structural Genomics Consortium (NESG) Target EwR161 | Descriptor: | Putative monooxygenase | Authors: | Kuzin, A, Chen, Y, Lew, S, Seetharaman, J, Mao, L, Xiao, R, Owens, L.A, Wang, D, Everett, J.K, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-10-21 | Release date: | 2013-11-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.503 Å) | Cite: | Crystal Structure of the OCTAPRENYL-METHYL-METHOXY-BENZQ MOLECULE from Erwina carotovora subsp. atroseptica strain SCRI 1043 / ATCC BAA-672, Northeast Structural Genomics Consortium (NESG) Target EwR161 To be Published
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4NA8
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![BU of 4na8 by Molmil](/molmil-images/mine/4na8) | Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ... | Authors: | Wei, A. | Deposit date: | 2013-10-21 | Release date: | 2014-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors. J.Med.Chem., 57, 2014
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4NAH
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![BU of 4nah by Molmil](/molmil-images/mine/4nah) | Inhibitors of 4-Phosphopanthetheine Adenylyltransferase (PPAT) | Descriptor: | 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohexyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-carboxylic acid, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | Authors: | Lahiri, S.D. | Deposit date: | 2013-10-22 | Release date: | 2014-03-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of inhibitors of 4'-phosphopantetheine adenylyltransferase (PPAT) to validate PPAT as a target for antibacterial therapy. Antimicrob.Agents Chemother., 57, 2013
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