1HLW
 
 | | STRUCTURE OF THE H122A MUTANT OF THE NUCLEOSIDE DIPHOSPHATE KINASE | | Descriptor: | NUCLEOSIDE DIPHOSPHATE KINASE | | Authors: | Admiraal, S.J, Meyer, P, Schneider, B, Deville-Bonne, D, Janin, J, Herschlag, D. | | Deposit date: | 2000-12-04 | | Release date: | 2001-02-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Chemical rescue of phosphoryl transfer in a cavity mutant: a cautionary tale for site-directed mutagenesis.
Biochemistry, 40, 2001
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6P44
 | | Crystal Structure of Ketosteroid Isomerase D38N mutant from Mycobacterium hassiacum (mhKSI) bound to 3,4-dinitrophenol | | Descriptor: | 3,4-dinitrophenol, GUANIDINE, SULFATE ION, ... | | Authors: | Yabukarski, F, Doukov, T, Pinney, M, Herschlag, D. | | Deposit date: | 2019-05-25 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Parallel molecular mechanisms for enzyme temperature adaptation.
Science, 371, 2021
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6P3L
 | | Crystal Structure of Ketosteroid Isomerase from Mycobacterium hassiacum (mhKSI) | | Descriptor: | GUANIDINE, SULFATE ION, SnoaL-like domain protein | | Authors: | Yabukarski, F, Doukov, T, Pinney, M, Herschlag, D. | | Deposit date: | 2019-05-23 | | Release date: | 2020-05-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.571 Å) | | Cite: | Parallel molecular mechanisms for enzyme temperature adaptation.
Science, 371, 2021
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5DRE
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6UCN
 | | Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K | | Descriptor: | CHLORIDE ION, EQUILENIN, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | | Deposit date: | 2019-09-16 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6UCY
 | | Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 250 K | | Descriptor: | 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | | Deposit date: | 2019-09-18 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7RY4
 | | Multi-conformer model of Ketosteroid Isomerase Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to a transition state analog at 250 K | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-08-24 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 2022
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7RXK
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7RXF
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5C66
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4KM4
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4L7K
 | | Crystal Structure of Ketosteroid Isomerase D38E from Pseudomonas Testosteroni (tKSI) | | Descriptor: | GLYCEROL, SULFATE ION, Steroid Delta-isomerase | | Authors: | Gonzalez, A, Tsai, Y, Schwans, J, Sunden, F, Herschlag, D. | | Deposit date: | 2013-06-14 | | Release date: | 2013-07-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Use of anion-aromatic interactions to position the general base in the ketosteroid isomerase active site.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4YR1
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6C1X
 | | Crystal Structure of Ketosteroid Isomerase D40N/D103N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol | | Descriptor: | 3,4-dinitrophenol, MAGNESIUM ION, Steroid Delta-isomerase | | Authors: | Yabukarski, F, Pinney, M.M, Herschlag, D. | | Deposit date: | 2018-01-05 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein.
J. Am. Chem. Soc., 140, 2018
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6C17
 | | Crystal Structure of Ketosteroid Isomerase D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol | | Descriptor: | 3,4-dinitrophenol, MAGNESIUM ION, Steroid Delta-isomerase | | Authors: | Yabukarski, F, Pinney, M, Herschlag, D. | | Deposit date: | 2018-01-04 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein.
J. Am. Chem. Soc., 140, 2018
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6C1J
 | | Crystal Structure of Ketosteroid Isomerase Y32F/Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol | | Descriptor: | 3,4-dinitrophenol, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Pinney, M.M, Herschlag, D. | | Deposit date: | 2018-01-04 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.063 Å) | | Cite: | Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein.
J. Am. Chem. Soc., 140, 2018
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2INX
 | | Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol | | Descriptor: | 2,6-DIFLUOROPHENOL, Steroid delta-isomerase | | Authors: | Martinez Caaveiro, J.M, Pybus, B, Ringe, D, Petsko, G.A, Sigala, P, Kraut, D, Herschlag, D. | | Deposit date: | 2006-10-09 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.
J.Am.Chem.Soc., 130, 2008
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8SQV
 | | Proteinase K Multiconformer Model at 333K | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-04 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SPL
 | | Proteinase K Multiconformer Model at 343K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-05-03 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SOV
 | | Proteinase K Multiconformer Model at 353K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-30 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.291 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SOG
 | | Proteinase K Multiconformer Model at 313K | | Descriptor: | CALCIUM ION, Proteinase K, SULFATE ION | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-28 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8SOU
 | | Proteinase K Multiconformer Model at 363K | | Descriptor: | ALA-ALA-ALA-SER-VAL-LYS, CALCIUM ION, Proteinase K, ... | | Authors: | Du, S, Wankowicz, S, Yabukarski, F, Doukov, T, Herschlag, D, Fraser, J.S. | | Deposit date: | 2023-04-30 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Refinement of multiconformer ensemble models from multi-temperature X-ray diffraction data.
Methods Enzymol., 688, 2023
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8EZP
 | | Lysozyme Anomalous Dataset at 260 K and 7.1 keV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Doukov, T, Yabukarski, F, Herschlag, D. | | Deposit date: | 2022-11-01 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Obtaining anomalous and ensemble information from protein crystals from 220 K up to physiological temperatures.
Acta Crystallogr D Struct Biol, 79, 2023
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8EZU
 | | Lysozyme Anomalous Dataset at 273 K and 7.1 keV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Doukov, T, Yabukarski, F, Herschlag, D. | | Deposit date: | 2022-11-01 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Obtaining anomalous and ensemble information from protein crystals from 220 K up to physiological temperatures.
Acta Crystallogr D Struct Biol, 79, 2023
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8F0B
 | | Lysozyme Anomalous Dataset at 240 K and 7.1 keV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Doukov, T, Yabukarski, F, Herschlag, D. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Obtaining anomalous and ensemble information from protein crystals from 220 K up to physiological temperatures.
Acta Crystallogr D Struct Biol, 79, 2023
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