5J3F
 
 | | NMR solution structure of [Rp, Rp]-PT dsDNA | | Descriptor: | DNA (5'-D(*CP*GP*(RSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(RSG)P*CP*CP*G)-3') | | Authors: | Lan, W, Hu, Z, Cao, C. | | Deposit date: | 2016-03-30 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural investigation into physiological DNA phosphorothioate modification
Sci Rep, 6, 2016
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5J3I
 | | NMR solution structure of [Sp, Sp]-PT dsDNA | | Descriptor: | DNA (5'-D(*CP*GP*(SSG)P*CP*CP*GP*CP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*GP*CP*GP*(SSG)P*CP*CP*G)-3') | | Authors: | Lan, W, Hu, Z, Cao, C. | | Deposit date: | 2016-03-30 | | Release date: | 2016-11-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural investigation into physiological DNA phosphorothioate modification
Sci Rep, 6, 2016
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5J3G
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2LIT
 | | NMR Solution Structure of Yeast Iso-1-cytochrome c Mutant P71H in reduced states | | Descriptor: | Cytochrome c iso-1, HEME C | | Authors: | Lan, W, Wang, Z, Yang, Z, Zhu, J, Ying, T, Jiang, X, Zhang, X, Wu, H, Liu, M, Tan, X, Cao, C, Huang, Z.X. | | Deposit date: | 2011-08-31 | | Release date: | 2011-12-07 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Conformational toggling of yeast iso-1-cytochrome C in the oxidized and reduced States.
Plos One, 6, 2011
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2LIR
 | | NMR Solution Structure of Yeast Iso-1-cytochrome c Mutant P71H in oxidized states | | Descriptor: | Cytochrome c iso-1, HEME C | | Authors: | Lan, W, Wang, Z, Yang, Z, Zhu, J, Ying, T, Jiang, X, Zhang, X, Wu, H, Liu, M, Tan, X, Cao, C, Huang, Z.X. | | Deposit date: | 2011-08-31 | | Release date: | 2011-12-07 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Conformational toggling of yeast iso-1-cytochrome C in the oxidized and reduced States.
Plos One, 6, 2011
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2FXO
 | | Structure of the human beta-myosin S2 fragment | | Descriptor: | Myosin heavy chain, cardiac muscle beta isoform | | Authors: | Blankenfeldt, W, Thoma, N.H, Wray, J.S, Gautel, M, Schlichting, I. | | Deposit date: | 2006-02-06 | | Release date: | 2006-11-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of human cardiac {beta}-myosin II S2-{Delta} provide insight into the functional role of the S2 subfragment
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2FXM
 | | Structure of the human beta-myosin S2 fragment | | Descriptor: | MERCURY (II) ION, Myosin heavy chain, cardiac muscle beta isoform | | Authors: | Blankenfeldt, W, Thoma, N.H, Wray, J.S, Gautel, M, Schlichting, I. | | Deposit date: | 2006-02-06 | | Release date: | 2006-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of human cardiac {beta}-myosin II S2-{Delta} provide insight into the functional role of the S2 subfragment
Proc.Natl.Acad.Sci.Usa, 103, 2006
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1KC1
 | | Crystal structure of dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) in complex with NADPH | | Descriptor: | MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Blankenfeldt, W, Kerr, I.D, Giraud, M.F, McMiken, H.J, Leonard, G.A, Whitfield, C, Messner, P, Graninger, M, Naismith, J.H. | | Deposit date: | 2001-11-07 | | Release date: | 2002-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Variation on a theme of SDR. dTDP-6-deoxy-L- lyxo-4-hexulose reductase (RmlD) shows a new Mg2+-dependent dimerization mode.
Structure, 10, 2002
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1KBZ
 | | Crystal Structure of apo-dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) from Salmonella enterica serovar Typhimurium | | Descriptor: | MAGNESIUM ION, dTDP-glucose oxidoreductase | | Authors: | Blankenfeldt, W, Kerr, I.D, Giraud, M.F, McMiken, H.J, Leonard, G.A, Whitfield, C, Messner, P, Graninger, M, Naismith, J.H. | | Deposit date: | 2001-11-07 | | Release date: | 2002-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Variation on a theme of SDR. dTDP-6-deoxy-L- lyxo-4-hexulose reductase (RmlD) shows a new Mg2+-dependent dimerization mode.
Structure, 10, 2002
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1KC3
 | | Crystal structure of dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) in complex with NADPH and dTDP-L-rhamnose | | Descriptor: | 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Blankenfeldt, W, Kerr, I.D, Giraud, M.F, McMiken, H.J, Leonard, G.A, Whitfield, C, Messner, P, Graninger, M, Naismith, J.H. | | Deposit date: | 2001-11-07 | | Release date: | 2002-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Variation on a theme of SDR. dTDP-6-deoxy-L- lyxo-4-hexulose reductase (RmlD) shows a new Mg2+-dependent dimerization mode.
Structure, 10, 2002
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1XUB
 | | Structure and function of the phenazine biosynthetic protein PhzF from Pseudomonas fluorescens | | Descriptor: | Phenazine biosynthesis protein phzF, SULFATE ION | | Authors: | Blankenfeldt, W, Kuzin, A.P, Skarina, T, Korniyenko, Y, Tong, L, Bayer, P, Janning, P, Thomashow, L.S, Mavrodi, D.V. | | Deposit date: | 2004-10-26 | | Release date: | 2004-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure and function of the phenazine biosynthetic protein PhzF from Pseudomonas fluorescens
PROC.NATL.ACAD.SCI.USA, 101, 2004
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6YMP
 | | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-09 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
To be published
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6YN3
 | | Thrombin in complex with 4-hydroxybenzamide (j89) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-10 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Thrombin in complex with 4-hydroxybenzamide (j89)
To be published
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6YQV
 | | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloranylthiophene-2-sulfonamide, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-18 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
To be published
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1XUA
 | | Structure and function of the phenazine biosynthetic protein PhzF from Pseudomonas fluorescens | | Descriptor: | (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID, Phenazine biosynthesis protein phzF | | Authors: | Blankenfeldt, W, Kuzin, A.P, Skarina, T, Korniyenko, Y, Tong, L, Bayer, P, Janning, P, Thomashow, L.S, Mavrodi, D.V. | | Deposit date: | 2004-10-26 | | Release date: | 2004-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and function of the phenazine biosynthetic protein PhzF from Pseudomonas fluorescens
Proc.Natl.Acad.Sci.USA, 101, 2004
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6YSX
 | | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-04-23 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80)
To be published
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6YSJ
 | | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | | Deposit date: | 2020-04-22 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
To be published
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7AC9
 | | Thrombin in complex with D-arginine (j77) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-09-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.393 Å) | | Cite: | Thrombin in complex with D-arginine (j77)
To be published
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7N3L
 | | Co-complex CYP46A1 with 0420 (compound 6) | | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7N3M
 | | Co-complex CYP46A1 with 0431 (compound 17) | | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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7N6F
 | | Co-complex CYP46A1 with compound 3f | | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | | Authors: | Lane, W, Gay, S.C. | | Deposit date: | 2021-06-08 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H)
Eur.J.Med.Chem., 240, 2022
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6NVX
 | | Crystal structure of penicillin G acylase from Bacillus sp. FJAT-27231 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Blankenfeldt, W. | | Deposit date: | 2019-02-05 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Crystal structures and protein engineering of three different penicillin G acylases from Gram-positive bacteria with different thermostability.
Appl.Microbiol.Biotechnol., 103, 2019
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6NVW
 | | Crystal structure of penicillin G acylase from Bacillus megaterium | | Descriptor: | CALCIUM ION, Penicillin G acylase | | Authors: | Blankenfeldt, W. | | Deposit date: | 2019-02-05 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Crystal structures and protein engineering of three different penicillin G acylases from Gram-positive bacteria with different thermostability.
Appl.Microbiol.Biotechnol., 103, 2019
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6NVY
 | | Crystal structure of penicillin G acylase from Bacillus thermotolerans | | Descriptor: | CALCIUM ION, GLYCEROL, Penicillin G acylase | | Authors: | Blankenfeldt, W. | | Deposit date: | 2019-02-05 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structures and protein engineering of three different penicillin G acylases from Gram-positive bacteria with different thermostability.
Appl.Microbiol.Biotechnol., 103, 2019
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6OHD
 | | P38 in complex with T-3220137 | | Descriptor: | 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2019-04-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 2.
Chemmedchem, 14, 2019
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