4Z34
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![BU of 4z34 by Molmil](/molmil-images/mine/4z34) | Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO9780307 | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, Lysophosphatidic acid receptor 1, Soluble cytochrome b562, ... | Authors: | Chrencik, J.E, Roth, C.B, Terakado, M, Kurata, H, Omi, R, Kihara, Y, Warshaviak, D, Nakade, S, Asmar-Rovira, G, Mileni, M, Mizuno, H, Griffith, M.T, Rodgers, C, Han, G.W, Velasquez, J, Chun, J, Stevens, R.C, Hanson, M.A, GPCR Network (GPCR) | Deposit date: | 2015-03-30 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1. Cell, 161, 2015
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2MB3
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![BU of 2mb3 by Molmil](/molmil-images/mine/2mb3) | Solution structure of an intramolecular (3+1) human telomeric G-quadruplex bound to a telomestatin derivative | Descriptor: | (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2. 1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dode caene-10,25-dione, DNA_(5'-D(*TP*TP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*A)-3') | Authors: | Chung, W.J, Heddi, B, Tera, M, Iida, K, Nagasawa, K, Phan, A.T. | Deposit date: | 2013-07-24 | Release date: | 2013-08-28 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution structure of an intramolecular (3 + 1) human telomeric g-quadruplex bound to a telomestatin derivative. J.Am.Chem.Soc., 135, 2013
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9C61
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![BU of 9c61 by Molmil](/molmil-images/mine/9c61) | Crystal structure of the human LRRK2 WDR domain in complex with CACHE1193-26 | Descriptor: | (4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one, Non-specific serine/threonine protein kinase, UNKNOWN ATOM OR ION | Authors: | Zeng, H, Dong, A, Kutera, M, Ilyassov, O, Seitova, A, Loppnau, P, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Halabelian, L. | Deposit date: | 2024-06-07 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the human LRRK2 WDR domain in complex with CACHE1193-26 To be published
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4Z35
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![BU of 4z35 by Molmil](/molmil-images/mine/4z35) | Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-9910539 | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid, Lysophosphatidic acid receptor 1,Soluble cytochrome b562 | Authors: | Chrencik, J.E, Roth, C.B, Terakado, M, Kurata, H, Omi, R, Kihara, Y, Warshaviak, D, Nakade, S, Asmar-Rovira, G, Mileni, M, Mizuno, H, Griffith, M.T, Rodgers, C, Han, G.W, Velasquez, J, Chun, J, Stevens, R.C, Hanson, M.A, GPCR Network (GPCR) | Deposit date: | 2015-03-30 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1. Cell, 161, 2015
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4Z36
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![BU of 4z36 by Molmil](/molmil-images/mine/4z36) | Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-3080573 | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid, Lysophosphatidic acid receptor 1,Soluble cytochrome b562 | Authors: | Chrencik, J.E, Roth, C.B, Terakado, M, Kurata, H, Omi, R, Kihara, Y, Warshaviak, D, Nakade, S, Asmar-Rovira, G, Mileni, M, Mizuno, H, Griffith, M.T, Rodgers, C, Han, G.W, Velasquez, J, Chun, J, Stevens, R.C, Hanson, M.A, GPCR Network (GPCR) | Deposit date: | 2015-03-30 | Release date: | 2015-06-03 | Last modified: | 2015-07-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1. Cell, 161, 2015
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8V1F
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![BU of 8v1f by Molmil](/molmil-images/mine/8v1f) | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Halabelian, L, Arrowsmith, C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-11-20 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol To Be Published
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8V04
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![BU of 8v04 by Molmil](/molmil-images/mine/8v04) | High resolution TMPRSS2 structure following acylation by nafamostat | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, ... | Authors: | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Levon, H, Arrowsmith, C. | Deposit date: | 2023-11-16 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | High resolution TMPRSS2 structure following acylation by nafamostat To Be Published
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6QGE
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![BU of 6qge by Molmil](/molmil-images/mine/6qge) | Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-01-11 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J. Am. Chem. Soc., 141, 2019
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6QGF
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![BU of 6qgf by Molmil](/molmil-images/mine/6qgf) | Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-01-11 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J. Am. Chem. Soc., 141, 2019
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6RZI
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![BU of 6rzi by Molmil](/molmil-images/mine/6rzi) | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZM
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![BU of 6rzm by Molmil](/molmil-images/mine/6rzm) | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:5(Iodine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.345 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZJ
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![BU of 6rzj by Molmil](/molmil-images/mine/6rzj) | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:2(Fluorine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.097 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZL
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![BU of 6rzl by Molmil](/molmil-images/mine/6rzl) | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:4(Bromine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.045 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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6RZK
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![BU of 6rzk by Molmil](/molmil-images/mine/6rzk) | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:3(Chlorine) | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3 | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.046 Å) | Cite: | Thermodynamic studies of halogen-bond interactions in galectin-3 to be published
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3OB6
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![BU of 3ob6 by Molmil](/molmil-images/mine/3ob6) | Structure of AdiC(N101A) in the open-to-out Arg+ bound conformation | Descriptor: | ARGININE, AdiC arginine:agmatine antiporter | Authors: | Carpena, X, Kowalczyk, L, Ratera, M, Valencia, E, Vazquez-lbar, J.L, Fita, I, Palacin, M. | Deposit date: | 2010-08-06 | Release date: | 2011-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Molecular basis of substrate-induced permeation by an amino acid antiporter. Proc.Natl.Acad.Sci.USA, 108, 2011
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6RHL
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![BU of 6rhl by Molmil](/molmil-images/mine/6rhl) | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-04-22 | Release date: | 2019-08-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.299 Å) | Cite: | Are crystallographic B-factors suitable for calculating protein conformational entropy? Phys Chem Chem Phys, 21, 2019
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6RHM
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![BU of 6rhm by Molmil](/molmil-images/mine/6rhm) | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-04-22 | Release date: | 2019-08-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.596 Å) | Cite: | Are crystallographic B-factors suitable for calculating protein conformational entropy? Phys Chem Chem Phys, 21, 2019
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3ZYV
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![BU of 3zyv by Molmil](/molmil-images/mine/3zyv) | Crystal structure of the mouse liver Aldehyde Oxidase 3 (mAOX3) | Descriptor: | AOX3, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Trincao, J, Coelho, C, Mahro, M, Rodrigues, D, Terao, M, Garattini, E, Leimkuehler, S, Romao, M.J. | Deposit date: | 2011-08-27 | Release date: | 2012-09-05 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.545 Å) | Cite: | The First Mammalian Aldehyde Oxidase Crystal Structure: Insights Into Substrate Specificity. J.Biol.Chem., 287, 2012
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3VKM
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![BU of 3vkm by Molmil](/molmil-images/mine/3vkm) | Protease-resistant mutant form of Human Galectin-8 in complex with sialyllactose and lactose | Descriptor: | 1,2-ETHANEDIOL, Galectin-8, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | Authors: | Yoshida, H, Yamashita, S, Teraoka, M, Nakakita, S, Nishi, N, Kamitori, S. | Deposit date: | 2011-11-18 | Release date: | 2012-09-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | X-ray structure of a protease-resistant mutant form of human galectin-8 with two carbohydrate recognition domains Febs J., 279, 2012
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4Q0S
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![BU of 4q0s by Molmil](/molmil-images/mine/4q0s) | Crystal structure of Acinetobacter sp. DL28 L-ribose isomerase in complex with ribitol | Descriptor: | COBALT (II) ION, COBALT HEXAMMINE(III), D-ribitol, ... | Authors: | Yoshida, H, Yoshihara, A, Teraoka, M, Izumori, K, Kamitori, S. | Deposit date: | 2014-04-02 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | X-ray structure of a novel L-ribose isomerase acting on a non-natural sugar L-ribose as its ideal substrate. Febs J., 281, 2014
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4Q0P
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![BU of 4q0p by Molmil](/molmil-images/mine/4q0p) | Crystal structure of Acinetobacter sp. DL28 L-ribose isomerase in complex with L-ribose | Descriptor: | COBALT (II) ION, COBALT HEXAMMINE(III), L-Ribose isomerase, ... | Authors: | Yoshida, H, Yoshihara, A, Teraoka, M, Izumori, K, Kamitori, S. | Deposit date: | 2014-04-02 | Release date: | 2014-05-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | X-ray structure of a novel L-ribose isomerase acting on a non-natural sugar L-ribose as its ideal substrate. Febs J., 281, 2014
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4Q0V
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![BU of 4q0v by Molmil](/molmil-images/mine/4q0v) | Crystal structure of Acinetobacter sp. DL28 L-ribose isomerase mutant E204Q in complex with L-ribulose | Descriptor: | COBALT (II) ION, COBALT HEXAMMINE(III), L-Ribose isomerase, ... | Authors: | Yoshida, H, Yoshihara, A, Teraoka, M, Izumori, K, Kamitori, S. | Deposit date: | 2014-04-02 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray structure of a novel L-ribose isomerase acting on a non-natural sugar L-ribose as its ideal substrate. Febs J., 281, 2014
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4Q0Q
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![BU of 4q0q by Molmil](/molmil-images/mine/4q0q) | Crystal structure of Acinetobacter sp. DL28 L-ribose isomerase in complex with L-ribulose | Descriptor: | COBALT (II) ION, COBALT HEXAMMINE(III), L-Ribose isomerase, ... | Authors: | Yoshida, H, Yoshihara, A, Teraoka, M, Izumori, K, Kamitori, S. | Deposit date: | 2014-04-02 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | X-ray structure of a novel L-ribose isomerase acting on a non-natural sugar L-ribose as its ideal substrate. Febs J., 281, 2014
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4Q0U
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![BU of 4q0u by Molmil](/molmil-images/mine/4q0u) | Crystal structure of Acinetobacter sp. DL28 L-ribose isomerase mutant E204Q in complex with L-ribose | Descriptor: | COBALT (II) ION, COBALT HEXAMMINE(III), L-Ribose isomerase, ... | Authors: | Yoshida, H, Yoshihara, A, Teraoka, M, Izumori, K, Kamitori, S. | Deposit date: | 2014-04-02 | Release date: | 2014-05-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray structure of a novel L-ribose isomerase acting on a non-natural sugar L-ribose as its ideal substrate. Febs J., 281, 2014
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3W8O
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![BU of 3w8o by Molmil](/molmil-images/mine/3w8o) | Crystal Structure of HasAp with Iron Phthalocyanine | Descriptor: | Heme acquisition protein HasAp, [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron | Authors: | Shirataki, C, Shoji, O, Terada, M, Sugimoto, H, Shiro, Y, Watanabe, Y. | Deposit date: | 2013-03-20 | Release date: | 2014-01-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Inhibition of Heme Uptake in Pseudomonas aeruginosa by its Hemophore (HasAp ) Bound to Synthetic Metal Complexes Angew.Chem.Int.Ed.Engl., 53, 2014
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