3QAS
 
 | | Structure of Undecaprenyl Diphosphate synthase | | Descriptor: | Undecaprenyl pyrophosphate synthase | | Authors: | Cao, R, Oldfield, E. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial Target.
Chem.Biol.Drug Des., 77, 2011
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3A0C
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7ENV
 | | crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). | | Descriptor: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione, Bromodomain-containing protein 2, SULFATE ION | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S. | | Deposit date: | 2021-04-19 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains.
Acta Crystallogr.,Sect.F, 78, 2022
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7EO5
 | | Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2 | | Descriptor: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione, Bromodomain-containing protein 2, TRIETHYLENE GLYCOL | | Authors: | Padmanabhan, B, Arole, A, Deshmukh, P, Ashok, S. | | Deposit date: | 2021-04-21 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural investigation of a pyrano-1,3-oxazine derivative and the phenanthridinone core moiety against BRD2 bromodomains.
Acta Crystallogr.,Sect.F, 78, 2022
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5G6U
 | | Crystal structure of langerin carbohydrate recognition domain with GlcNS6S | | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Porkolab, V, Chabrol, E, Varga, N, Ordanini, S, Sutkeviciute, I, Thepaut, M, Bernardi, A, Fieschi, F. | | Deposit date: | 2016-07-21 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | Rational-Differential Design of Highly Specific Glycomimetic Ligands: Targeting DC-SIGN and Excluding Langerin Recognition.
ACS Chem. Biol., 13, 2018
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2LVI
 | | Solution structure of apo-Phl p 7 | | Descriptor: | Polcalcin Phl p 7 | | Authors: | Henzl, M.T, Tanner, J.J. | | Deposit date: | 2012-07-05 | | Release date: | 2012-10-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structures of polcalcin Phl p 7 in three ligation states: Apo-, hemi-Mg(2+) -bound, and fully Ca(2+) -bound.
Proteins, 81, 2013
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4JFT
 | | Crystal structure of a bacterial fucosidase with iminosugar inhibitor N-desmethyl-4-epi-(+)-Codonopsinine | | Descriptor: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol, GLYCEROL, IMIDAZOLE, ... | | Authors: | Wright, D.W, Davies, G.J. | | Deposit date: | 2013-02-28 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | alpha-L-fucosidase inhibition by pyrrolidine-ferrocene hybrids: rationalization of ligand-binding properties by structural studies.
Chemistry, 19, 2013
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1U3R
 | | Crystal Structure of Estrogen Receptor beta complexed with WAY-338 | | Descriptor: | 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | | Deposit date: | 2004-07-22 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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6VMY
 | | Structure of the B. subtilis cobalamin riboswitch | | Descriptor: | Adenosylcobalamin, B. subtilis cobalamin riboswitch, COBALT HEXAMMINE(III), ... | | Authors: | Chan, C.W, Mondragon, A. | | Deposit date: | 2020-01-28 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Crystal structure of an atypical cobalamin riboswitch reveals RNA structural adaptability as basis for promiscuous ligand binding.
Nucleic Acids Res., 48, 2020
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1XUT
 | | Solution structure of TACI-CRD2 | | Descriptor: | Tumor necrosis factor receptor superfamily member 13B | | Authors: | Hymowitz, S.G, Patel, D.R, Wallweber, H.J, Runyon, S, Yan, M, Yin, J, Shriver, S.K, Gordon, N.C, Pan, B, Skelton, N.J, Kelley, R.F, Starovasnik, M.A. | | Deposit date: | 2004-10-26 | | Release date: | 2004-11-09 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Structures of APRIL-receptor complexes: like BCMA, TACI employs only a single cysteine-rich domain for high affinity ligand binding.
J.Biol.Chem., 280, 2005
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2LVK
 | | Solution structure of Ca-bound Phl p 7 | | Descriptor: | CALCIUM ION, Polcalcin Phl p 7 | | Authors: | Henzl, M.T, Sirianni, A.G, Tanner, J.J. | | Deposit date: | 2012-07-05 | | Release date: | 2012-10-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structures of polcalcin Phl p 7 in three ligation states: Apo-, hemi-Mg(2+) -bound, and fully Ca(2+) -bound.
Proteins, 81, 2013
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3QYW
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 6-(3-bromophenyl)-7H-purin-2-amine, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | | Deposit date: | 2011-03-04 | | Release date: | 2011-08-24 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
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1K3Y
 | | Crystal Structure Analysis of human Glutathione S-transferase with S-hexyl glutatione and glycerol at 1.3 Angstrom | | Descriptor: | GLUTATHIONE S-TRANSFERASE A1, GLYCEROL, S-HEXYLGLUTATHIONE | | Authors: | Le Trong, I, Stenkamp, R.E, Ibarra, C, Atkins, W.M, Adman, E.T. | | Deposit date: | 2001-10-04 | | Release date: | 2002-10-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 1.3-A resolution structure of human glutathione S-transferase with S-hexyl glutathione bound reveals possible extended ligandin binding site.
Proteins, 48, 2002
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5V0N
 | | BACE1 in complex with inhibitor 5g | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ... | | Authors: | Mesecar, A, Ghosh, A, Yen, Y.-C. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
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1U3S
 | | Crystal Structure of Estrogen Receptor beta complexed with WAY-797 | | Descriptor: | 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL, Estrogen receptor beta, steroid receptor coactivator-1 | | Authors: | Malamas, M.S, Manas, E.S, McDevitt, R.E, Gunawan, I, Xu, Z.B, Collini, M.D, Miller, C.P, Dinh, T, Henderson, R.A, Keith Jr, J.C, Harris, H.A. | | Deposit date: | 2004-07-22 | | Release date: | 2005-07-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
J.Med.Chem., 47, 2004
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3QYZ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | 5'-azido-8-bromo-5'-deoxyadenosine, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | | Authors: | Gelin, M, Pochet, S, Hoh, F, Pirochi, M, Guichou, J.-F, Ferrer, J.-L, Labesse, G. | | Deposit date: | 2011-03-04 | | Release date: | 2011-08-24 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | In-plate protein crystallization, in situ ligand soaking and X-ray diffraction.
Acta Crystallogr.,Sect.D, 67, 2011
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5OB9
 | | X-ray structure of the adduct formed upon reaction of lysozyme with the compound fac-[RuII(CO)3Cl2(N3-MIM), MIM=methyl-imidazole (crystals grown using ethylene glycol | | Descriptor: | 1,2-ETHANEDIOL, Lysozyme C, NITRATE ION, ... | | Authors: | Pontillo, N, Ferraro, G, Merlino, A. | | Deposit date: | 2017-06-26 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Ru-Based CO releasing molecules with azole ligands: interaction with proteins and the CO release mechanism disclosed by X-ray crystallography.
Dalton Trans, 46, 2017
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3R1H
 | | Crystal structure of the Class I ligase ribozyme-substrate preligation complex, C47U mutant, Ca2+ bound | | Descriptor: | 5'-R(*UP*CP*CP*AP*GP*UP*A)-3', CALCIUM ION, Class I ligase ribozyme, ... | | Authors: | Shechner, D.M, Bartel, D.P. | | Deposit date: | 2011-03-10 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | The structural basis of RNA-catalyzed RNA polymerization.
Nat.Struct.Mol.Biol., 18, 2011
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5OB7
 | | X-ray structure of the adduct formed upon reaction of lysozyme with the compound fac-[RuII(CO)3Cl2(N3-IM), IM=imidazole (crystal 2) | | Descriptor: | CHLORIDE ION, GLYCEROL, Lysozyme C, ... | | Authors: | Pontillo, N, Ferraro, G, Merlino, A. | | Deposit date: | 2017-06-26 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ru-Based CO releasing molecules with azole ligands: interaction with proteins and the CO release mechanism disclosed by X-ray crystallography.
Dalton Trans, 46, 2017
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4JFS
 | | Crystal structure of a bacterial fucosidase with iminosugar inhibitor 4-epi-(+)-Codonopsinine | | Descriptor: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Wright, D.W, Davies, G.J. | | Deposit date: | 2013-02-28 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | alpha-L-fucosidase inhibition by pyrrolidine-ferrocene hybrids: rationalization of ligand-binding properties by structural studies.
Chemistry, 19, 2013
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7Z9L
 | | Phen-DC3 intercalation causes hybrid-to-antiparallel transformation of human telomeric DNA G-quadruplex | | Descriptor: | DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide | | Authors: | Ghosh, A, Trajkovski, M, Teulade-Fichou, M.P, Gabelica, V, Plavec, J. | | Deposit date: | 2022-03-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5M88
 | | Spliceosome component | | Descriptor: | Core | | Authors: | Moura, T.R, Pena, V. | | Deposit date: | 2016-10-28 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Prp19/Pso4 Is an Autoinhibited Ubiquitin Ligase Activated by Stepwise Assembly of Three Splicing Factors.
Mol. Cell, 69, 2018
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3WJK
 | | Crystal structure of Octaprenyl Pyrophosphate synthase from Escherichia coli | | Descriptor: | Octaprenyl diphosphate synthase | | Authors: | Han, X, Chen, C.C, Kuo, C.J, Huang, C.H, Zheng, Y, Ko, T.P, Zhu, Z, Feng, X, Oldfield, E, Liang, P.H, Guo, R.T, Ma, Y.H. | | Deposit date: | 2013-10-11 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of ligand-bound octaprenyl pyrophosphate synthase from Escherichia coli reveal the catalytic and chain-length determining mechanisms.
Proteins, 83, 2015
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1K3O
 | | Crystal Structure Analysis of apo Glutathione S-Transferase | | Descriptor: | GLUTATHIONE S-TRANSFERASE A1 | | Authors: | Le Trong, I, Stenkamp, R.E, Ibarra, C, Atkins, W.M, Adman, E.T. | | Deposit date: | 2001-10-03 | | Release date: | 2002-10-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1.3-A resolution structure of human glutathione S-transferase with S-hexyl glutathione bound reveals possible extended ligandin binding site.
Proteins, 48, 2002
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5M89
 | | Spliceosome component | | Descriptor: | Spliceosome WD40 Sc | | Authors: | Moura, T.R, Pena, V. | | Deposit date: | 2016-10-28 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.605 Å) | | Cite: | Prp19/Pso4 Is an Autoinhibited Ubiquitin Ligase Activated by Stepwise Assembly of Three Splicing Factors.
Mol. Cell, 69, 2018
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