1MG5
 
 | | Crystal structure of Drosophila melanogaster alcohol dehydrogenase complexed with NADH and acetate at 1.6 A | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ACETATE ION, alcohol dehydrogenase | | Authors: | Benach, J, Atrian, S, Gonzalez-Duarte, R, Ladenstein, R. | | Deposit date: | 2002-08-14 | | Release date: | 2003-10-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Drosophila alcohol dehydrogenase: acetate-enzyme interactions and novel insights into the effects of electrostatics on catalysis
J.Mol.Biol., 345, 2005
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2JB5
 | | Fab fragment in complex with small molecule hapten, crystal form-1 | | Descriptor: | 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN | | Authors: | Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K. | | Deposit date: | 2006-12-03 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
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1QJX
 | | HUMAN RHINOVIRUS 16 COAT PROTEIN IN COMPLEX WITH ANTIVIRAL COMPOUND WIN68934 | | Descriptor: | 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL, MYRISTIC ACID, PROTEIN VP1, ... | | Authors: | Hadfield, A.T, Diana, G.D, Rossmann, M.G. | | Deposit date: | 1999-07-06 | | Release date: | 1999-07-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analysis of Three Structurally Related Antiviral Compounds in Complex with Human Rhinovirus 16
Proc.Natl.Acad.Sci.USA, 96, 1999
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2JB6
 | | Fab fragment in complex with small molecule hapten, crystal form-2 | | Descriptor: | 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN | | Authors: | Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K. | | Deposit date: | 2006-12-03 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
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2H5E
 | | Crystal structure of E.coli polypeptide release factor RF3 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Peptide chain release factor RF-3 | | Authors: | Song, H.W, Zhou, Z.H. | | Deposit date: | 2006-05-26 | | Release date: | 2007-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | RF3 induces ribosomal conformational changes responsible for dissociation of class I release factors
Cell(Cambridge,Mass.), 129, 2007
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6ERF
 | | Complex of APLF factor and Ku heterodimer bound to DNA | | Descriptor: | Aprataxin and PNK-like factor, DNA (34-MER), DNA (5'-D(*GP*TP*TP*TP*TP*TP*AP*GP*TP*TP*TP*AP*TP*TP*GP*GP*GP*CP*GP*CP*G)-3'), ... | | Authors: | Nemoz, C, Legrand, P, Ropars, V, Charbonnier, J.B. | | Deposit date: | 2017-10-18 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | XLF and APLF bind Ku80 at two remote sites to ensure DNA repair by non-homologous end joining.
Nat.Struct.Mol.Biol., 25, 2018
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5T87
 | | Crystal structure of CDI complex from Cupriavidus taiwanensis LMG 19424 | | Descriptor: | CdiA toxin, CdiI immunity protein | | Authors: | Michalska, K, Joachimiak, G, Jedrzejczak, R, Hayes, C.S, Goulding, C.W, Joachimiak, A, Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2016-09-06 | | Release date: | 2017-09-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Target highlights from the first post-PSI CASP experiment (CASP12, May-August 2016).
Proteins, 86 Suppl 1, 2018
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1EBY
 | | HIV-1 protease in complex with the inhibitor BEA369 | | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] | | Authors: | Unge, T. | | Deposit date: | 2000-01-25 | | Release date: | 2002-06-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.294 Å) | | Cite: | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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3OJ6
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8Q4B
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) | | Descriptor: | (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | Deposit date: | 2023-08-05 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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2LB4
 | | DNA / RNA Hybrid containing a central stereo specific Sp borano phosphate linkage | | Descriptor: | DNA_(5'-D(*AP*TP*GP*GP*TP*BGR*CP*TP*C)-3')_, RNA_(5'-R(*GP*AP*GP*CP*AP*CP*CP*AP*U)-3')_ | | Authors: | Johnson, C.N, Spring, A.M, Shaw, B.R, Germann, M.W. | | Deposit date: | 2011-03-22 | | Release date: | 2011-06-29 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Basis of the RNase H1 Activity on Stereo Regular Borano Phosphonate DNA/RNA Hybrids.
Biochemistry, 50, 2011
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6EZD
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3P85
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2MJS
 | | Anoplin R5K T8W in DPC micelles | | Descriptor: | Anoplin, UNKNOWN ATOM OR ION, dodecyl 2-(trimethylammonio)ethyl phosphate | | Authors: | Uggerhoej, L, Poulsen, T.J, Wimmer, R. | | Deposit date: | 2014-01-16 | | Release date: | 2014-12-03 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Rational Design of Alpha-Helical Antimicrobial Peptides: Do's and Don'ts.
Chembiochem, 16, 2015
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8EKB
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with mRNA, deacylated P-site tRNAmet, and thermorubin at 2.70A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Paranjpe, M.N, Polikanov, Y.S. | | Deposit date: | 2022-09-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Insights into the molecular mechanism of translation inhibition by the ribosome-targeting antibiotic thermorubin.
Nucleic Acids Res., 51, 2023
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2MJK
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3PPI
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6FYK
 | | X-Ray structure of CLK2-KD(136-496)/Indazole1 at 2.39A | | Descriptor: | (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine, Dual specificity protein kinase CLK2 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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6S9B
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide, Epidermal growth factor receptor | | Authors: | Bader, G. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6FNY
 | | CRYSTAL STRUCTURE OF A CHOLINE SULFATASE FROM SINORHIZOBIUM MELLILOTI | | Descriptor: | CALCIUM ION, Choline-sulfatase | | Authors: | Valkov, E, Van Loo, B, Hollfelder, F, Hyvonen, M. | | Deposit date: | 2018-02-05 | | Release date: | 2018-02-28 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural and Mechanistic Analysis of the Choline Sulfatase from Sinorhizobium melliloti: A Class I Sulfatase Specific for an Alkyl Sulfate Ester.
J. Mol. Biol., 430, 2018
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2MJR
 | | Anoplin R5W structure in DPC micelles | | Descriptor: | Anoplin, UNKNOWN ATOM OR ION, dodecyl 2-(trimethylammonio)ethyl phosphate | | Authors: | Uggerhoej, L, Poulsen, T.J, Wimmer, R. | | Deposit date: | 2014-01-16 | | Release date: | 2014-12-03 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Rational Design of Alpha-Helical Antimicrobial Peptides: Do's and Don'ts.
Chembiochem, 16, 2015
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6S9C
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide | | Authors: | Bader, G. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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7SF8
 | | GPR56 (ADGRG1) 7TM domain bound to tethered agonist in complex with G protein heterotrimer | | Descriptor: | G protein subunit 13 (Gi2-mini-G13 chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Barros-Alvarez, X, Panova, O, Skiniotis, G. | | Deposit date: | 2021-10-03 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The tethered peptide activation mechanism of adhesion GPCRs.
Nature, 604, 2022
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7SF7
 | | LPHN3 (ADGRL3) 7TM domain bound to tethered agonist in complex with G protein heterotrimer | | Descriptor: | G protein subunit 13 (Gi2-mini-G13 chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Barros-Alvarez, X, Panova, O, Skiniotis, G. | | Deposit date: | 2021-10-03 | | Release date: | 2022-04-27 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The tethered peptide activation mechanism of adhesion GPCRs.
Nature, 604, 2022
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6S9D
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor | | Authors: | Bader, G. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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