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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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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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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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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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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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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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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6F14
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2017-11-21 | Release date: | 2018-12-12 | Method: | X-RAY DIFFRACTION (1.867 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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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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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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5M0C
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5M0L
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7AXV
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid 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: | 2020-11-10 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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7AXT
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7AXW
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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: | Envelope glycoprotein, Transmembrane protein gp41,Envelope glycoprotein gp160 | 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: | 2024-07-10 | 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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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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5L25
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5LCP
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