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PDB: 64 results

6C1X
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BU of 6c1x by Molmil
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
6C1J
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BU of 6c1j by Molmil
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
6F54
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CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE TRIPLE VARIANT V88I/L99VD103S
Descriptor: Steroid Delta-isomerase
Authors:Dunstan, M, Currin, A.
Deposit date:2017-11-30
Release date:2018-05-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Engineering the "Missing Link" in Biosynthetic (-)-Menthol Production: Bacterial Isopulegone Isomerase.
ACS Catal, 8, 2018
7RXK
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Multi-conformer model of Apo Ketosteroid Isomerase Y32F/Y57F mutant from Pseudomonas Putida (pKSI) at 250 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Doukov, T, Herschlag, D.
Deposit date:2021-08-23
Release date:2022-11-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 2022
1OH0
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BU of 1oh0 by Molmil
CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE COMPLEXED WITH EQUILENIN
Descriptor: BETA-MERCAPTOETHANOL, EQUILENIN, STEROID DELTA-ISOMERASE
Authors:Kim, K.-H, Cha, S.-S, Byun, M, Oh, B.-H.
Deposit date:2003-05-21
Release date:2003-06-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High-Resolution Crystal Structures of Delta5-3-Ketosteroid Isomerase with and without a Reaction Intermediate Analogue
Biochemistry, 36, 1997
6C17
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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
7RY4
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BU of 7ry4 by Molmil
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
6UCY
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BU of 6ucy by Molmil
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
7RXF
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BU of 7rxf by Molmil
Multi-conformer model of Apo Ketosteroid Isomerase Y57F mutant from Pseudomonas Putida (pKSI) at 250 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Doukov, T, Herschlag, D.
Deposit date:2021-08-23
Release date:2022-11-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 2022
5KP1
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Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI) bound to Equilenin; D40N, Y16(Cl-Y)
Descriptor: EQUILENIN, SULFATE ION, Steroid Delta-isomerase
Authors:Wu, Y, Boxer, S.G.
Deposit date:2016-07-01
Release date:2016-09-07
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.218 Å)
Cite:A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase.
J.Am.Chem.Soc., 138, 2016
3CPO
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BU of 3cpo by Molmil
Crystal structure of ketosteroid isomerase D40N with bound 2-fluorophenol
Descriptor: 2-fluorophenol, Delta(5)-3-ketosteroid isomerase
Authors:Caaveiro, J.M.M, Pybus, B, Ringe, D, Petsko, G.
Deposit date:2008-03-31
Release date:2008-09-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.24 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
6UCW
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BU of 6ucw by Molmil
Multi-conformer model of Apo Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 250 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S.
Deposit date:2019-09-17
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.25 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
2PZV
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BU of 2pzv by Molmil
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas Putida (pksi) with bound Phenol
Descriptor: PHENOL, Steroid Delta-isomerase
Authors:Pybus, B, Caaveiro, J.M.M, Petsko, G.A, Ringe, D.
Deposit date:2007-05-18
Release date:2007-06-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Testing Electrostatic complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole
PLoS Biol., 4, 2006
6UBQ
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BU of 6ubq by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K
Descriptor: 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-09-12
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.2991 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
3VGN
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BU of 3vgn by Molmil
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 3-fluoro-4-nitrophenol
Descriptor: 3-fluoro-4-nitrophenol, Steroid Delta-isomerase
Authors:Caaveiro, J.M.M, Pybus, B, Ringe, D, Petsko, G.A, Sigala, P.A.
Deposit date:2011-08-16
Release date:2012-08-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site
Proc.Natl.Acad.Sci.USA, 110, 2013
3SED
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BU of 3sed by Molmil
Crystal Structure of Ketosteroid Isomerase Variant M105A from Pseudomonos putida
Descriptor: Steroid Delta-isomerase
Authors:Somarowthu, S, Brodkin, H.R, D'Aquino, J.A, Ringe, D, Ondrechen, M.J, Beuning, P.J.
Deposit date:2011-06-10
Release date:2011-08-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.302 Å)
Cite:A tale of two isomerases: compact versus extended active sites in ketosteroid isomerase and phosphoglucose isomerase.
Biochemistry, 50, 2011
3FZW
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BU of 3fzw by Molmil
Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin
Descriptor: EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ...
Authors:Caaveiro, J.M.M, Ringe, D, Petsko, G.A.
Deposit date:2009-01-26
Release date:2009-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Hydrogen bond coupling in the ketosteroid isomerase active site.
Biochemistry, 48, 2009
6UCN
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BU of 6ucn by Molmil
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
5D82
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BU of 5d82 by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y16(Cl-Y)
Descriptor: Delta(5)-3-ketosteroid isomerase
Authors:Wu, Y, Fried, S.D, Boxer, S.G.
Deposit date:2015-08-15
Release date:2015-12-02
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Dissecting Proton Delocalization in an Enzyme's Hydrogen Bond Network with Unnatural Amino Acids.
Biochemistry, 54, 2015
5D81
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BU of 5d81 by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas putida (pKSI); D40N, Y57(Cl-Y)
Descriptor: Delta(5)-3-ketosteroid isomerase, SULFATE ION
Authors:Wu, Y, Fried, S.D, Boxer, S.G.
Deposit date:2015-08-15
Release date:2015-12-02
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Dissecting Proton Delocalization in an Enzyme's Hydrogen Bond Network with Unnatural Amino Acids.
Biochemistry, 54, 2015
6TZD
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BU of 6tzd by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 280 K
Descriptor: 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-12
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4507 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
3T8N
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BU of 3t8n by Molmil
Crystal structure of ketosteroid isomerase Y16AD103A from Pseudomonas putida
Descriptor: SULFATE ION, Steroid Delta-isomerase, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
Authors:Gonzalez, A, Tsai, Y, Schwans, J, Sunden, F, Herschlag, D.
Deposit date:2011-08-01
Release date:2011-11-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Evaluating the catalytic contribution from the oxyanion hole in ketosteroid isomerase.
J.Am.Chem.Soc., 133, 2011
6UFS
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BU of 6ufs by Molmil
Crystal structure of ketosteroid isomerase from Pseudomonas putida (pKSI) bound to 5 alpha-dihydronandrolone
Descriptor: 5alpha-dihydronandrolone, Steroid Delta-isomerase
Authors:Wu, Y, Boxer, S.G.
Deposit date:2019-09-24
Release date:2020-05-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase.
J.Am.Chem.Soc., 142, 2020
6F53
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CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE QUADRUPLE VARIANT V88I/L99V/D103S/V101A
Descriptor: Steroid Delta-isomerase
Authors:Dunstan, M, Currin, A.
Deposit date:2017-11-30
Release date:2018-05-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Engineering the "Missing Link" in Biosynthetic (-)-Menthol Production: Bacterial Isopulegone Isomerase.
ACS Catal, 8, 2018
3VSY
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BU of 3vsy by Molmil
High-resolution crystal structure of wild-type KSI in the apo form at neutral pH
Descriptor: SULFATE ION, Steroid Delta-isomerase
Authors:Caaveiro, J.M.M, Kobe, A, Tsumoto, K.
Deposit date:2012-05-16
Release date:2013-02-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Incorporation of rapid thermodynamic data in fragment-based drug discovery.
J.Med.Chem., 56, 2013

 

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