3HWR
 
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6M7E
 | | Structure of bovine lactoperoxidase with multiple iodide ions in the distaline heme cavity. | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Maurya, A, Viswanathan, V, Pandey, N, Singh, A.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure of bovine lactoperoxidase with multiple iodide ions in the distaline heme cavity.
To Be Published
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5OR9
 | | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13 | | Descriptor: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Lolli, G, Vedove, A.D, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
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6LKM
 | | Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide | | Descriptor: | 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide, MAGNESIUM ION, Ribonucleoside-diphosphate reductase large subunit, ... | | Authors: | Miyahara, S, Chong, K.T, Suzuki, T. | | Deposit date: | 2019-12-19 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | TAS1553, a novel small molecule ribonucleotide reductase (RNR) subunit interaction inhibitor, displays remarkable anti-tumor activity
To be published
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5THP
 | | Rhodocetin in complex with the integrin alpha2-A domain | | Descriptor: | CHLORIDE ION, GLYCEROL, Integrin alpha-2, ... | | Authors: | McDougall, M, Orriss, G.L, Stetefeld, J. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.006 Å) | | Cite: | Dramatic and concerted conformational changes enable rhodocetin to block alpha 2 beta 1 integrin selectively.
PLoS Biol., 15, 2017
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4Q3E
 | | PylD cocrystallized with L-Ornithine-Nd-D-lysine and NAD+ | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2014-04-11 | | Release date: | 2014-04-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Formation of Pyrroline and Tetrahydropyridine Rings in Amino Acids Catalyzed by Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 53, 2014
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2ZWU
 | | Crystal Structure of Camphor Soaked Ferric Cytochrome P450cam | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... | | Authors: | Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. | | Deposit date: | 2008-12-18 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Substrate binding induces structural changes in cytochrome P450cam
Acta Crystallogr.,Sect.F, 65, 2009
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4Y6V
 | | Yeast 20S proteasome in complex with Ac-PAE-ep | | Descriptor: | Ac-PAE-ep, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2015-02-13 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors.
J.Am.Chem.Soc., 137, 2015
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4Q3D
 | | PylD cocrystallized with L-Ornithine-Nd-D-ornithine and NAD+ | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2014-04-11 | | Release date: | 2014-04-23 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Formation of Pyrroline and Tetrahydropyridine Rings in Amino Acids Catalyzed by Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 53, 2014
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4H8A
 | | Crystal structure of ureidoglycolate dehydrogenase in binary complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ureidoglycolate dehydrogenase | | Authors: | Rhee, S, Shin, I, Kim, M. | | Deposit date: | 2012-09-22 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structural and functional insights into (s)-ureidoglycolate dehydrogenase, a metabolic branch point enzyme in nitrogen utilization.
Plos One, 7, 2012
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7K6A
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3NTZ
 | | Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors | | Descriptor: | Dihydrofolate reductase, N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Cody, V. | | Deposit date: | 2010-07-06 | | Release date: | 2011-05-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Bioorg.Med.Chem., 19, 2011
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3ZU5
 | | Structure of the enoyl-ACP reductase FabV from Yersinia pestis with the cofactor NADH and the 2-pyridone inhibitor PT173 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, PUTATIVE REDUCTASE YPO4104/Y4119/YP_4011, ... | | Authors: | Hirschbeck, M.W, Kuper, J, Tonge, P.J, Kisker, C. | | Deposit date: | 2011-07-13 | | Release date: | 2012-01-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors
Structure, 20, 2012
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3EC9
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4FA1
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1SE9
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4DTI
 | | Mycobacterium tuberculosis InhA-S94A mutant in complex with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | | Authors: | Pojer, F, Hartkoorn, R.C, Boy, S, Cole, S.T. | | Deposit date: | 2012-02-21 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Towards a new tuberculosis drug: pyridomycin - nature's isoniazid.
EMBO Mol Med, 4, 2012
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3IR4
 | | 1.2 Angstrom Crystal Structure of the Glutaredoxin 2 (grxB) from Salmonella typhimurium in complex with Glutathione | | Descriptor: | CHLORIDE ION, GLUTATHIONE, Glutaredoxin 2, ... | | Authors: | Minasov, G, Wawrzak, Z, Skarina, T, Onopriyenko, O, Peterson, S.N, Halavaty, A, Dauter, Z, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-08-21 | | Release date: | 2009-09-01 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | 1.2 Angstrom Crystal Structure of the Glutaredoxin 2 (grxB) from Salmonella typhimurium in complex with Glutathione.
TO BE PUBLISHED
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2ZWT
 | | Crystal Structure of Ferric Cytochrome P450cam | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... | | Authors: | Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. | | Deposit date: | 2008-12-18 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Substrate binding induces structural changes in cytochrome P450cam
Acta Crystallogr.,Sect.F, 65, 2009
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1M72
 | | Crystal Structure of Caspase-1 from Spodoptera frugiperda | | Descriptor: | 1,2-ETHANEDIOL, Ace-Asp-Glu-Val-Asp-chloromethylketone, Caspase-1 | | Authors: | Forsyth, C.M, Lemongello, D, Friesen, P.D, Fisher, A.J. | | Deposit date: | 2002-07-18 | | Release date: | 2004-01-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of an invertebrate caspase.
J.Biol.Chem., 279, 2004
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5EQG
 | | Human GLUT1 in complex with inhibitor (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Descriptor: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide, Solute carrier family 2, facilitated glucose transporter member 1 | | Authors: | Kapoor, K, Finer-Moore, J, Pedersen, B.P, Caboni, L, Waight, A.B, Hillig, R, Bringmann, P, Heisler, I, Muller, T, Siebeneicher, H, Stroud, R.M. | | Deposit date: | 2015-11-12 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4QOM
 | | Bacillus pumilus catalase with pyrogallol bound | | Descriptor: | BENZENE-1,2,3-TRIOL, CHLORIDE ION, Catalase, ... | | Authors: | Loewen, P.C. | | Deposit date: | 2014-06-20 | | Release date: | 2015-02-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Unprecedented access of phenolic substrates to the heme active site of a catalase: Substrate binding and peroxidase-like reactivity of Bacillus pumilus catalase monitored by X-ray crystallography and EPR spectroscopy.
Proteins, 83, 2015
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4FA4
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5UJT
 | | Crystal structure of human HLA-DQ8 in complex with insulin mimotope binding in register 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-beta-1, ... | | Authors: | Wang, Y, Dai, S. | | Deposit date: | 2017-01-18 | | Release date: | 2017-12-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7EB9
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