3L4J
 
 | | Topoisomerase II-DNA cleavage complex, apo | | Descriptor: | 3'-THIO-THYMIDINE-5'-PHOSPHATE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*CP*GP*TP*CP*AP*TP*CP*C)-3'), DNA (5'-D(*CP*GP*CP*GP*GP*TP*AP*GP*CP*AP*GP*TP*AP*GP*G)-3'), ... | | Authors: | Schmidt, B.H, Burgin, A.B, Deweese, J.E, Osheroff, N, Berger, J.M. | | Deposit date: | 2009-12-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | A novel and unified two-metal mechanism for DNA cleavage by type II and IA topoisomerases.
Nature, 465, 2010
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3L4K
 | | Topoisomerase II-DNA cleavage complex, metal-bound | | Descriptor: | 3'-THIO-THYMIDINE-5'-PHOSPHATE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*CP*GP*TP*CP*AP*TP*CP*C)-3'), DNA (5'-D(*CP*GP*CP*GP*GP*TP*AP*GP*CP*AP*GP*TP*AP*GP*G)-3'), ... | | Authors: | Schmidt, B.H, Burgin, A.B, Deweese, J.E, Osheroff, N, Berger, J.M. | | Deposit date: | 2009-12-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | A novel and unified two-metal mechanism for DNA cleavage by type II and IA topoisomerases.
Nature, 465, 2010
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4GFH
 | | Topoisomerase II-DNA-AMPPNP complex | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*CP*GP*TP*CP*AP*TP*CP*C)-3'), DNA (5'-D(*CP*GP*CP*GP*GP*TP*AP*GP*CP*AP*GP*TP*AP*GP*G)-3'), DNA (5'-D(P*CP*CP*TP*AP*CP*TP*GP*CP*TP*AP*C)-3'), ... | | Authors: | Schmidt, B.H, Osheroff, N, Berger, J.M. | | Deposit date: | 2012-08-03 | | Release date: | 2012-10-03 | | Last modified: | 2019-07-31 | | Method: | X-RAY DIFFRACTION (4.408 Å) | | Cite: | Structure of a topoisomerase II-DNA-nucleotide complex reveals a new control mechanism for ATPase activity.
Nat.Struct.Mol.Biol., 19, 2012
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6TVQ
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | Env polyprotein (Fragment), Envelope glycoprotein gp160 | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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6TVU
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | Env polyprotein (Fragment), Transmembrane protein gp41 | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C, Koksch, B. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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6TVW
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal, ASN-ASN-TYR-THR-SER-LEU-ILE-HIS-SER-LEU-ILE-GLU-GLU, Envelope glycoprotein, ... | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C, Koksch, B. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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4R02
 | | yCP in complex with BSc4999 (alpha-Keto Phenylamide) | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Voss, C, Scholz, C, Knorr, S, Beck, P, Stein, M, Zall, A, Kuckelkorn, U, Kloetzel, P.-M, Groll, M, Hamacher, K, Schmidt, B. | | Deposit date: | 2014-07-29 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | alpha-Keto Phenylamides as P1'-Extended Proteasome Inhibitors.
Chemmedchem, 9, 2014
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3OKJ
 | | Alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition | | Descriptor: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide, Proteasome component C1, Proteasome component C11, ... | | Authors: | Groll, M, Poynor, M, Gallastegui, P, Stein, M, Schmidt, B, Kloetzel, P.M, Huber, R. | | Deposit date: | 2010-08-25 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Elucidation of the alpha-keto-aldehyde binding mechanism: a lead structure motif for proteasome inhibition
Angew.Chem.Int.Ed.Engl., 50, 2011
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6Y05
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6Y0B
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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1HDH
 | | Arylsulfatase from Pseudomonas aeruginosa | | Descriptor: | Arylsulfatase, CALCIUM ION, SULFATE ION | | Authors: | Boltes, I, Czapinska, H, Kahnert, A, von Buelow, R, Dirks, T, Schmidt, B, von Figura, K, Kertesz, M.A, Uson, I. | | Deposit date: | 2000-11-16 | | Release date: | 2001-11-15 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 1.3 A Structure of Arylsulfatase from Pseudomonas Aeruginosa Establishes the Catalytic Mechanism of Sulfate Ester Cleavage in the Sulfatase Family.
Structure, 9, 2001
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6YQJ
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNC
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQI
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNB
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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5M0C
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5M0L
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1GQB
 | | HUMAN MIR-RECEPTOR, REPEAT 11 | | Descriptor: | BROMIDE ION, CATION-INDEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR | | Authors: | Von Buelow, R, Dauter, M, Dauter, Z, Rajashankar, K.R, Grimme, S, Schmidt, B, Von Figura, K, Uson, I. | | Deposit date: | 2001-11-22 | | Release date: | 2002-12-05 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
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1E2S
 | | Crystal structure of an Arylsulfatase A mutant C69A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION, ... | | Authors: | von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I. | | Deposit date: | 2000-05-24 | | Release date: | 2000-12-06 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
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1E3C
 | | Crystal structure of an Arylsulfatase A mutant C69S soaked in synthetic substrate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION | | Authors: | von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I. | | Deposit date: | 2000-06-13 | | Release date: | 2001-03-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
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1E1Z
 | | Crystal structure of an Arylsulfatase A mutant C69S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION | | Authors: | von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I. | | Deposit date: | 2000-05-12 | | Release date: | 2001-05-10 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
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1E33
 | | Crystal structure of an Arylsulfatase A mutant P426L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION | | Authors: | von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I. | | Deposit date: | 2000-06-06 | | Release date: | 2001-05-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Defective oligomerization of arylsulfatase a as a cause of its instability in lysosomes and metachromatic leukodystrophy.
J. Biol. Chem., 277, 2002
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1E6F
 | | Human MIR-receptor, repeat 11 | | Descriptor: | CATION-INDEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR | | Authors: | Von Buelow, R, Rajashankar, K.R, Dauter, M, Dauter, Z, Grimme, S, Schmidt, B, Von Figura, K, Uson, I. | | Deposit date: | 2000-08-15 | | Release date: | 2001-08-09 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
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