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7RXK
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BU of 7rxk by Molmil
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
7UJX
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BU of 7ujx by Molmil
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Wych, D.C, Aoto, P.C, Wall, M.E.
Deposit date:2022-03-31
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
7V0G
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BU of 7v0g by Molmil
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Wych, D.C, Aoto, P.C, Wall, M.E.
Deposit date:2022-05-10
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
6DHO
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BU of 6dho by Molmil
RT XFEL structure of the two-flash state of Photosystem II (2F, S3-rich) at 2.07 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K.
Deposit date:2018-05-20
Release date:2018-11-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structures of the intermediates of Kok's photosynthetic water oxidation clock.
Nature, 563, 2018
6DHG
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BU of 6dhg by Molmil
RT XFEL structure of Photosystem II 150 microseconds after the second illumination at 2.5 Angstrom resolution
Descriptor: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ...
Authors:Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K.
Deposit date:2018-05-20
Release date:2018-11-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of the intermediates of Kok's photosynthetic water oxidation clock.
Nature, 563, 2018
8TU6
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BU of 8tu6 by Molmil
CryoEM structure of PI3Kalpha
Descriptor: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Valverde, R, Shi, H, Holliday, M.
Deposit date:2023-08-15
Release date:2023-11-15
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (3.12 Å)
Cite:Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
3J9I
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BU of 3j9i by Molmil
Thermoplasma acidophilum 20S proteasome
Descriptor: Proteasome subunit alpha, Proteasome subunit beta
Authors:Li, X, Mooney, P, Zheng, S, Booth, C, Braunfeld, M.B, Gubbens, S, Agard, D.A, Cheng, Y.
Deposit date:2015-02-02
Release date:2015-02-18
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Electron counting and beam-induced motion correction enable near-atomic-resolution single-particle cryo-EM.
Nat.Methods, 10, 2013
6PJ6
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BU of 6pj6 by Molmil
High resolution cryo-EM structure of E.coli 50S
Descriptor: 23S rRNA, 50S ribosomal protein L11, 50S ribosomal protein L13, ...
Authors:Stojkovic, V, Myasnikov, A, Frost, A, Fujimori, D.G.
Deposit date:2019-06-27
Release date:2020-01-22
Last modified:2023-11-15
Method:ELECTRON MICROSCOPY (2.2 Å)
Cite:Assessment of the nucleotide modifications in the high-resolution cryo-electron microscopy structure of the Escherichia coli 50S subunit.
Nucleic Acids Res., 48, 2020
7KDT
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BU of 7kdt by Molmil
Human Tom70 in complex with SARS CoV2 Orf9b
Descriptor: Mitochondrial import receptor subunit TOM70, ORF9b protein
Authors:QCRG Structural Biology Consortium
Deposit date:2020-10-09
Release date:2020-10-21
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.05 Å)
Cite:Comparative host-coronavirus protein interaction networks reveal pan-viral disease mechanisms.
Science, 370, 2020
7KWO
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BU of 7kwo by Molmil
rFVIIIFc-VWF-XTEN (BIVV001)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, COPPER (II) ION, ...
Authors:Fuller, J.R, Batchelor, J.D.
Deposit date:2020-12-01
Release date:2021-03-03
Last modified:2021-06-09
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Molecular determinants of the factor VIII/von Willebrand factor complex revealed by BIVV001 cryo-electron microscopy.
Blood, 137, 2021
6NI4
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BU of 6ni4 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 277 K G150T mutant
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI8
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BU of 6ni8 by Molmil
Pseudomonas fluorescens isocyanide hydratase rotating anode 298K
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2020-01-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Cysteine modification can gate non-equilibrium conformational dynamics during enzyme catalysis
Biorxiv, 2019
6NIA
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BU of 6nia by Molmil
Pseudomonas fluorescens isocyanide hydratase at 100 K helical disorder model
Descriptor: 1,2-ETHANEDIOL, Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI7
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BU of 6ni7 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 277 K
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NPQ
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BU of 6npq by Molmil
Pseudomonas fluorescens isocyanide hydratase at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-01-18
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI9
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BU of 6ni9 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K qFit multiconformer model
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI5
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BU of 6ni5 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K G150A mutant
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NI6
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BU of 6ni6 by Molmil
Pseudomonas fluorescens isocyanide hydratase at 274 K
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Dasgupta, M, van den Bedem, H.
Deposit date:2018-12-26
Release date:2019-11-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6U5C
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BU of 6u5c by Molmil
RT XFEL structure of CypA solved using MESH injection system
Descriptor: Peptidyl-prolyl cis-trans isomerase A
Authors:Wolff, A.M, Thompson, M.C.
Deposit date:2019-08-27
Release date:2020-01-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals
Iucrj, 7, 2020
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
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
6U4I
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BU of 6u4i by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 280 K
Descriptor: CHLORIDE ION, EQUILENIN, MAGNESIUM ION, ...
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-25
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 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
6U1Z
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BU of 6u1z by Molmil
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 280 K
Descriptor: CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase
Authors:Yabukarski, F, Herschlag, D.
Deposit date:2019-08-18
Release date:2020-08-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5005 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
6UND
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BU of 6und by Molmil
Pseudomonas fluorescens isocyanide hydratase thioimidate intermediate at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA, N-(4-nitrophenyl)methanimine
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-10-11
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6UNF
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BU of 6unf by Molmil
Pseudomonas fluorescens isocyanide hydratase post-catalysis at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-10-11
Release date:2019-11-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019

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