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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4YR1
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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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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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5C66
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3IPT
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5DRE
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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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3CMR
| E. coli alkaline phosphatase mutant R166S in complex with phosphate | Descriptor: | Alkaline phosphatase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | O'Brien, P.J, Lassila, J.K, Fenn, T.D, Zalatan, J.G, Herschlag, D. | Deposit date: | 2008-03-24 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Arginine coordination in enzymatic phosphoryl transfer: evaluation of the effect of Arg166 mutations in Escherichia coli alkaline phosphatase Biochemistry, 47, 2008
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3DYC
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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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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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7RXK
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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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7RXF
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7LFG
| X-ray radiation damage series on Thaumatin at 277K, crystal structure, dataset 1 | Descriptor: | L(+)-TARTARIC ACID, Thaumatin I | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | Deposit date: | 2021-01-17 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals. Acta Crystallogr D Struct Biol, 78, 2022
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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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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 | 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.,Sect.D, D79, 2023
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