4ITO
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![BU of 4ito by Molmil](/molmil-images/mine/4ito) | Human CA II inhibition by novel sulfonamide | Descriptor: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, R. | Deposit date: | 2013-01-18 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.162 Å) | Cite: | Human CA II inhibition by novel sulfonamide To be Published
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4IND
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![BU of 4ind by Molmil](/molmil-images/mine/4ind) | The Triple Jelly Roll Fold and Turret Assembly in an Archaeal Virus | Descriptor: | C381 turret protein, DIHYDROGENPHOSPHATE ION | Authors: | Eilers, B.J, Kraft, D, Burgess, M.C, Young, M.J, Lawrence, C.M. | Deposit date: | 2013-01-04 | Release date: | 2013-01-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Triple Jelly Roll Fold and Turret Assembly in an Archaeal Virus To be Published
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4IQ0
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![BU of 4iq0 by Molmil](/molmil-images/mine/4iq0) | Crystal structure of oxidoreductase, Gfo/Idh/MocA family from Streptococcus pneumoniae with reductive methylated Lysine | Descriptor: | Oxidoreductase, Gfo/Idh/MocA family, POTASSIUM ION | Authors: | Chang, C, Hatzos-Skintges, C, Abdullah, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-01-10 | Release date: | 2013-01-23 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of oxidoreductase, Gfo/Idh/MocA family from Streptococcus pneumoniae with reductive methylated Lysine TO BE PUBLISHED
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4J31
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![BU of 4j31 by Molmil](/molmil-images/mine/4j31) | Crystal Structure of kynurenine 3-monooxygenase (KMO-396Prot) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4HY8
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![BU of 4hy8 by Molmil](/molmil-images/mine/4hy8) | Structures of PR1 and PR2 intermediates from time-resolved laue crystallography | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | Authors: | Jung, Y.O, Lee, J.H, Kim, J, Schmidt, M, Vukica, S, Wulff, M, Moffat, K. | Deposit date: | 2012-11-13 | Release date: | 2013-03-20 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Volume-conserving trans-cis isomerization pathways in photoactive yellow protein visualized by picosecond X-ray crystallography NAT.CHEM., 5, 2013
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4HZ6
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![BU of 4hz6 by Molmil](/molmil-images/mine/4hz6) | crystal structure of BglB | Descriptor: | Beta-glucosidase, GLYCEROL | Authors: | Hwang, K.Y, Nam, K.H. | Deposit date: | 2012-11-14 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural insights into the substrate recognition properties of beta-glucosidase. Biochem.Biophys.Res.Commun., 391, 2010
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4HZE
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![BU of 4hze by Molmil](/molmil-images/mine/4hze) | Crystal structure of human Arginase-2 complexed with inhibitor 9 | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | Deposit date: | 2012-11-15 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury. J.Med.Chem., 56, 2013
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4I38
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![BU of 4i38 by Molmil](/molmil-images/mine/4i38) | Structures of IT intermediates from time-resolved laue crystallography collected at 14ID-B, APS | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | Authors: | Jung, Y.O, Lee, J.H, Kim, J, Schmidt, M, Vukica, S, Moffat, K, Ihee, H. | Deposit date: | 2012-11-26 | Release date: | 2013-03-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Volume-conserving trans-cis isomerization pathways in photoactive yellow protein visualized by picosecond X-ray crystallography NAT.CHEM., 5, 2013
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4I3I
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![BU of 4i3i by Molmil](/molmil-images/mine/4i3i) | Structures of IT intermediate of photoactive yellow protein E46Q mutant from time-resolved laue crystallography collected at 14ID APS | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | Authors: | Jung, Y.O, Lee, J.H, Kim, J, Schmidt, M, Vukica, S, Moffat, K, Ihee, H. | Deposit date: | 2012-11-26 | Release date: | 2013-03-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Volume-conserving trans-cis isomerization pathways in photoactive yellow protein visualized by picosecond X-ray crystallography NAT.CHEM., 5, 2013
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4I9U
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![BU of 4i9u by Molmil](/molmil-images/mine/4i9u) | Crystal structure of rabbit LDHA in complex with a fragment inhibitor AP26256 | Descriptor: | 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid, L-lactate dehydrogenase A chain | Authors: | Zhou, T, Kohlmann, A, Stephan, Z.G, Commodore, L, Greenfield, M.T, Zhu, X, Dalgarno, D.C. | Deposit date: | 2012-12-05 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors. J.Med.Chem., 56, 2013
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6ZUG
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![BU of 6zug by Molmil](/molmil-images/mine/6zug) | Crystal Structure of Thrombin in complex with compound10 | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | Authors: | Schafer, M. | Deposit date: | 2020-07-22 | Release date: | 2020-08-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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4IBP
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![BU of 4ibp by Molmil](/molmil-images/mine/4ibp) | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione | Descriptor: | GLUTATHIONE, Glutathione S-transferase-like protein YibF, SULFATE ION | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-09 | Release date: | 2012-12-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target IFI-900011, with bound glutathione To be Published
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4ID0
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![BU of 4id0 by Molmil](/molmil-images/mine/4id0) | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate | Descriptor: | ACETATE ION, GLYCEROL, Glutathione S-transferase-like protein YibF, ... | Authors: | Vetting, M.W, Sauder, J.M, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Burley, S.K, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-12-11 | Release date: | 2012-12-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate To be Published
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4IFQ
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![BU of 4ifq by Molmil](/molmil-images/mine/4ifq) | Crystal structure of Saccharomyces cerevisiae NUP192, residues 2 to 960 [ScNup192(2-960)] | Descriptor: | IODIDE ION, Nucleoporin NUP192, SULFATE ION | Authors: | Sampathkumar, P, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Nucleocytoplasmic Transport: a Target for Cellular Control (NPCXstals) | Deposit date: | 2012-12-14 | Release date: | 2013-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure, dynamics, evolution, and function of a major scaffold component in the nuclear pore complex. Structure, 21, 2013
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5PO8
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![BU of 5po8 by Molmil](/molmil-images/mine/5po8) | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N07808b | Descriptor: | 1,2-ETHANEDIOL, 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one, Bromodomain-containing protein 1, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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4IJV
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![BU of 4ijv by Molmil](/molmil-images/mine/4ijv) | Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine | Descriptor: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Sheriff, S. | Deposit date: | 2012-12-23 | Release date: | 2014-06-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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4IWQ
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![BU of 4iwq by Molmil](/molmil-images/mine/4iwq) | Crystal structure and mechanism of activation of TBK1 | Descriptor: | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Larabi, A. | Deposit date: | 2013-01-24 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure and mechanism of activation of TANK-binding kinase 1. Cell Rep, 3, 2013
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4IUF
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![BU of 4iuf by Molmil](/molmil-images/mine/4iuf) | Crystal Structure of Human TDP-43 RRM1 Domain in Complex with a Single-stranded DNA | Descriptor: | 5'-D(*GP*TP*TP*GP*(XUA)P*GP*CP*GP*T)-3', TAR DNA-binding protein 43 | Authors: | Kuo, P.H, Doudeva, L.G, Wang, Y.T, Yang, W.Z, Yuan, H.S. | Deposit date: | 2013-01-21 | Release date: | 2014-01-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | The crystal structure of TDP-43 RRM1-DNA complex reveals the specific recognition for UG- and TG-rich nucleic acids. Nucleic Acids Res., 42, 2014
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4IWO
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![BU of 4iwo by Molmil](/molmil-images/mine/4iwo) | Crystal structure and mechanism of activation of TBK1 | Descriptor: | N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Panne, D, Larabi, A. | Deposit date: | 2013-01-24 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal structure and mechanism of activation of TANK-binding kinase 1. Cell Rep, 3, 2013
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4J1L
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![BU of 4j1l by Molmil](/molmil-images/mine/4j1l) | Mutant Endotoxin TeNT | Descriptor: | Tetanus toxin, ZINC ION | Authors: | Guo, J, Pan, X, Zhao, Y, Chen, S. | Deposit date: | 2013-02-01 | Release date: | 2014-02-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Engineering Clostridia Neurotoxins with elevated catalytic activity Toxicon, 74, 2013
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4IS7
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![BU of 4is7 by Molmil](/molmil-images/mine/4is7) | |
4J36
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![BU of 4j36 by Molmil](/molmil-images/mine/4j36) | Cocrystal Structure of kynurenine 3-monooxygenase in complex with UPF 648 inhibitor(KMO-394UPF) | Descriptor: | (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Amaral, M, Levy, C, Heyes, D.J, Lafite, P, Outeiro, T.F, Giorgini, F, Leys, D, Scrutton, N.S. | Deposit date: | 2013-02-05 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural basis of kynurenine 3-monooxygenase inhibition. Nature, 496, 2013
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4GE5
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![BU of 4ge5 by Molmil](/molmil-images/mine/4ge5) | |
4FXM
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![BU of 4fxm by Molmil](/molmil-images/mine/4fxm) | Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P21212) | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N-METHYLMESOPORPHYRIN, POTASSIUM ION | Authors: | Nicoludis, J.M, Miller, S.T, Jeffrey, P, Lawton, T.J, Rosenzweig, A.C, Yatsunyk, L.A. | Deposit date: | 2012-07-03 | Release date: | 2012-12-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Optimized End-Stacking Provides Specificity of N-Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA. J.Am.Chem.Soc., 134, 2012
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4G1N
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![BU of 4g1n by Molmil](/molmil-images/mine/4g1n) | PKM2 in complex with an activator | Descriptor: | MAGNESIUM ION, N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide, OXALATE ION, ... | Authors: | Kung, C, Hixon, J, Dang, L, DeLaBarre, B, Qian, K.C. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small Molecule Activation of PKM2 in Cancer Cells Induces Serine Auxotrophy. Chem.Biol., 19, 2012
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