4CP7
 
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | deRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-01-31 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPS
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPR
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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2V9X
 | | E138D variant of Escherichia coli dCTP deaminase in complex with dUTP | | Descriptor: | DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE, DEOXYURIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Thymark, M, Johansson, E, Larsen, S, Willemoes, M. | | Deposit date: | 2007-08-28 | | Release date: | 2007-11-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mutational Analysis of the Nucleotide Binding Site of Escherichia Coli Dctp Deaminase.
Arch.Biochem.Biophys., 470, 2008
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4D53
 | | Outer surface protein BB0689 from Borrelia burgdorferi | | Descriptor: | BB0689 | | Authors: | Brangulis, K, Petrovskis, I, Kazaks, A, Tars, K. | | Deposit date: | 2014-11-02 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Functional Analysis of Bb0689 from Borrelia Burgdorferi, a Member of the Bacterial CAP Superfamily.
J.Struct.Biol., 192, 2015
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2V01
 | | Recombinant vertebrate calmodulin complexed with Pb | | Descriptor: | CALCIUM ION, CALMODULIN, LEAD (II) ION | | Authors: | Kursula, P, Majava, V. | | Deposit date: | 2007-05-04 | | Release date: | 2007-08-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Structural Insight Into Lead Neurotoxicity and Calmodulin Activation by Heavy Metals.
Acta Crystallogr.,Sect.F, 63, 2007
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2V02
 | | Recombinant vertebrate calmodulin complexed with Ba | | Descriptor: | BARIUM ION, CALCIUM ION, CALMODULIN | | Authors: | Kursula, P, Majava, V. | | Deposit date: | 2007-05-04 | | Release date: | 2007-08-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Structural Insight Into Lead Neurotoxicity and Calmodulin Activation by Heavy Metals.
Acta Crystallogr.,Sect.F, 63, 2007
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2V15
 | | Terbium binding in Streptococcus suis Dpr protein | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Havukainen, H, Papageorgiou, A.C, Kauko, A. | | Deposit date: | 2007-05-22 | | Release date: | 2008-06-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of the zinc- and terbium-mediated inhibition of ferroxidase activity in Dps ferritin-like proteins.
Protein Sci., 17, 2008
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2V4M
 | | The isomerase domain of human glutamine-fructose-6-phosphate transaminase 1 (GFPT1) in complex with fructose 6-phosphate | | Descriptor: | CHLORIDE ION, FRUCTOSE -6-PHOSPHATE, GLUCOSAMINE--FRUCTOSE-6-PHOSPHATE AMINOTRANSFERASE [ISOMERIZING] 1 | | Authors: | Moche, M, Lehtio, L, Andersson, J, Arrowsmith, C.H, Berglund, H, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Svensson, S, Schueler, H, Thorsell, A.G, Tresaugues, L, Uppenberg, J, Van Den Berg, S, Welin, M, Wisniewska, M, Weigelt, J, Nordlund, P, Wikstrom, M. | | Deposit date: | 2008-09-26 | | Release date: | 2008-10-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | The Isomerase Domain of Human Gfpt1 in Complex with Fructose 6-Phosphate
To be Published
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2UWF
 | | Crystal structure of family 10 xylanase from Bacillus halodurans | | Descriptor: | ALKALINE ACTIVE ENDOXYLANASE, CALCIUM ION, COPPER (II) ION | | Authors: | Mamo, G, Thunnissen, M, Hatti-Kaul, R, Mattiasson, B. | | Deposit date: | 2007-03-21 | | Release date: | 2008-05-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An Alkaline Active Xylanase: Insights Into Mechanisms of High Ph Catalytic Adaptation
Biochimie, 91, 2009
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2YKM
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI) | | Descriptor: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H | | Authors: | Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D. | | Deposit date: | 2011-05-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011
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4CBE
 | | Crystal structure of complement factors H and FHL-1 binding protein BBH06 or CRASP-2 from Borrelia burgdorferi (Native) | | Descriptor: | COMPLEMENT REGULATOR-ACQUIRING SURFACE PROTEIN 2 (CRASP-2) | | Authors: | Brangulis, K, Petrovskis, I, Kazaks, A, Ranka, R, Tars, K. | | Deposit date: | 2013-10-13 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Characterization of Cspz, a Complement Regulator Factor H and Fhl-1 Binding Protein from Borrelia Burgdorferi.
FEBS J., 281, 2014
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4BUT
 | | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-3,4- dihydroquinazolin-2-yl)benzene-1-sulfonamide | | Descriptor: | 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU5
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- hydroxyphenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-hydroxyphenyl)-3H-quinazolin-4-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BU6
 | | Crystal structure of human tankyrase 2 in complex with 2-(4- aminophenyl)-3,4-dihydroquinazolin-4-one | | Descriptor: | 2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-20 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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4BUY
 | | Crystal structure of human tankyrase 2 in complex with 5-methyl-5-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)imidazolidine-2,4-dione | | Descriptor: | (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2013-06-24 | | Release date: | 2013-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors.
Chemmedchem, 8, 2013
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2YG1
 | | APO STRUCTURE OF CELLOBIOHYDROLASE 1 (CEL7A) FROM HETEROBASIDION ANNOSUM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, MAGNESIUM ION | | Authors: | Haddad-Momeni, M, Hansson, H, Mikkelsen, N.E, Wang, X, Svedberg, J, Sandgren, M, Stahlberg, J. | | Deposit date: | 2011-04-11 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural, Biochemical, and Computational Characterization of the Glycoside Hydrolase Family 7 Cellobiohydrolase of the Tree-Killing Fungus Heterobasidion Irregulare.
J.Biol.Chem., 288, 2013
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3EBO
 | | Glycogen Phosphorylase b/Chrysin complex | | Descriptor: | Glycogen phosphorylase, muscle form, chrysin | | Authors: | Oikonomakos, N.G, Zographos, S.E, Leonidas, D.D, Hayes, J.M, Tiraidis, C, Alexacou, K.-M. | | Deposit date: | 2008-08-28 | | Release date: | 2009-09-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: Comparison of chrysin and flavopiridol
Food Chem.Toxicol., 61, 2013
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3EAN
 | | Crystal structure of recombinant rat selenoprotein thioredoxin reductase 1 with reduced C-terminal tail | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Thioredoxin reductase 1 | | Authors: | Sandalova, T, Cheng, Q, Lindqvist, Y, Arner, E. | | Deposit date: | 2008-08-26 | | Release date: | 2008-12-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure and catalysis of the selenoprotein thioredoxin reductase 1.
J.Biol.Chem., 284, 2009
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5SU5
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E05 from the F2X-Universal Library | | Descriptor: | 5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione, 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: | 2022-11-30 | | 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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5STN
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03A11 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine, 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 (1.56 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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5STT
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03C03 from the F2X-Universal Library | | Descriptor: | 2-(2-methoxyethoxy)benzoic acid, 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 (1.49 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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5ST1
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02C03 from the F2X-Universal Library | | Descriptor: | 5-methoxy-2-nitrosophenol, 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 (1.58 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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5ST7
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02E03 from the F2X-Universal Library | | Descriptor: | (3R)-3-(benzylamino)oxolane-3-carboxylic acid, 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 (1.46 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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5STE
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02F11 from the F2X-Universal Library | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron | | 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 (1.51 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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