5STS
 
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B11 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SU7
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E12 from the F2X-Universal Library | | Descriptor: | (2S)-4-(3,4-difluorophenyl)butan-2-amine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SUD
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G05 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, N-[(2R)-2-cyanopropyl]benzamide, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5STX
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D01 from the F2X-Universal Library | | Descriptor: | 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SU2
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D10 from the F2X-Universal Library | | Descriptor: | 1-(6-methylpyridin-2-yl)-1,4-diazepane, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SU8
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03F01 from the F2X-Universal Library | | Descriptor: | (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SUE
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G10 from the F2X-Universal Library | | Descriptor: | 2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5STR
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B04 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, N-(1-phenylcyclobutyl)glycinamide, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5STY
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D02 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SU4
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E02 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, N-[(3-bromophenyl)methyl]acetamide, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SUA
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03F12 from the F2X-Universal Library | | Descriptor: | 3-oxo-3-(thiomorpholin-4-yl)propanenitrile, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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5SUG
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03H05 from the F2X-Universal Library | | Descriptor: | 2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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8WDK
 | | The complex structure of Cul2-VCB-Protac-Wee1 | | Descriptor: | (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Wang, P, Zhang, T.T. | | Deposit date: | 2023-09-15 | | Release date: | 2024-09-18 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Structure of Cul2-VCB-Protac-Wee1 complex at 3.6 Angstrom resolution.
To Be Published
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1L1F
 | | Structure of human glutamate dehydrogenase-apo form | | Descriptor: | Glutamate Dehydrogenase 1 | | Authors: | Smith, T.J, Schmidt, T, Fang, J, Wu, J, Siuzdak, G, Stanley, C.A. | | Deposit date: | 2002-02-15 | | Release date: | 2002-03-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of apo human glutamate dehydrogenase details subunit communication and allostery.
J.Mol.Biol., 318, 2002
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1FJ3
 | | THERMOLYSIN (50% ACETONE SOAKED) | | Descriptor: | ACETONE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | English, A.C, Groom, C.R, Hubbard, R.E. | | Deposit date: | 2000-08-07 | | Release date: | 2001-04-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Experimental and computational mapping of the binding surface of a crystalline protein.
Protein Eng., 14, 2001
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3G5F
 | | Crystallographic analysis of cytochrome P450 cyp121 | | Descriptor: | Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Belin, P, Le Du, M.H, Gondry, M. | | Deposit date: | 2009-02-05 | | Release date: | 2009-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Identification and structural basis of the reaction catalyzed by CYP121, an essential cytochrome P450 in Mycobacterium tuberculosis.
Proc.Natl.Acad.Sci.USA, 106, 2009
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4R5Z
 | | Crystal structure of Rv3772 encoded aminotransferase | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Nasir, N, Anant, A, Vyas, R, Biswal, B.K. | | Deposit date: | 2014-08-22 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis HspAT and ArAT reveal structural basis of their distinct substrate specificities
Sci Rep, 6, 2016
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2VDP
 | | Integrin AlphaIIbBeta3 Headpiece Bound to Fibrinogen Gamma chain peptide,LGGAKQAGDV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FIBRINOGEN, ... | | Authors: | Springer, T.A, Zhu, J, Xiao, T. | | Deposit date: | 2007-10-10 | | Release date: | 2008-09-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Distinctive Recognition of Fibrinogen Gammac Peptide by the Platelet Integrin Alphaiibbeta3.
J.Cell Biol., 182, 2008
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6FMQ
 | | Keap1 - peptide complex | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ACY-SC1-GLU-THR-GLY-GLU-LEU, ... | | Authors: | Talapatra, S.K, Kozielski, F, Wells, G, Georgakopoulos, N.D. | | Deposit date: | 2018-02-02 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modified Peptide Inhibitors of the Keap1-Nrf2 Protein-Protein Interaction Incorporating Unnatural Amino Acids.
Chembiochem, 19, 2018
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6XJK
 | | JAK2 JH2 in complex with JAK067 | | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2020-06-24 | | Release date: | 2020-11-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.023508 Å) | | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
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7MS5
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-(4-(3,4-difluoro-phenyl)-piperidin-1-ylsulfonyl)-phenyl)-4-oxo-butanoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid, CALCIUM ION, ... | | Authors: | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021
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7MS6
 | | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (2-fluoro-4-((4-phenylpiperidin-1-yl)sulfonyl)benzoyl)glycine | | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine, SULFATE ION, ... | | Authors: | Mann, M.K, Zepeda-Velazquez, C.A, Alvarez, H.G, Dong, A, Kiyota, T, Aman, A, Arrowsmith, C.H, Al-Awar, R, Harding, R.J, Schapira, M. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationship of USP5 Inhibitors.
J.Med.Chem., 64, 2021
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1YFU
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase from Ralstonia metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate-3,4-dioxygenase, CHLORIDE ION, ... | | Authors: | Zhang, Y, Colabroy, K.L, Begley, T.P, Ealick, S.E. | | Deposit date: | 2005-01-04 | | Release date: | 2005-05-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Studies on 3-Hydroxyanthranilate-3,4-dioxygenase: The Catalytic Mechanism of a Complex Oxidation Involved in NAD Biosynthesis.
Biochemistry, 44, 2005
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1FCK
 | | STRUCTURE OF DICERIC HUMAN LACTOFERRIN | | Descriptor: | CARBONATE ION, CERIUM (III) ION, LACTOFERRIN | | Authors: | Baker, H.M, Baker, C.J, Smith, C.A, Baker, E.N. | | Deposit date: | 2000-07-18 | | Release date: | 2001-01-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Metal substitution in transferrins: specific binding of cerium(IV) revealed by the crystal structure of cerium-substituted human lactoferrin.
J.Biol.Inorg.Chem., 5, 2000
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4H1I
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