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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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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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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
 | | 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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