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X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0
分子名称:	Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者	Wan, Q, Dealwis, C.
登録日	2020-09-24
公開日	2021-06-09
最終更新日	2023-11-29
実験手法	X-RAY DIFFRACTION (1.599 Å)
主引用文献	Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis Acs Catalysis, 11, 2021

7D6G

Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5
分子名称:	Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ...
著者	Wan, Q, Dealwis, C.
登録日	2020-09-30
公開日	2021-06-09
最終更新日	2024-04-03
実験手法	NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
主引用文献	Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis Acs Catalysis, 11, 2021

3Q3L

The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens
分子名称:	CALCIUM ION, Tt-IPPase
著者	Hughes, R.C, Coates, L, Blakeley, M.P, Tomanicek, S.J, Meehan, E.J, Garcia-Ruiz, J.M, Ng, J.D.
登録日	2010-12-22
公開日	2012-02-08
最終更新日	2023-09-13
実験手法	NEUTRON DIFFRACTION (2.5 Å)
主引用文献	Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012

3Q4W

The structure of archaeal inorganic pyrophosphatase in complex with substrate
分子名称:	BROMIDE ION, CALCIUM ION, PYROPHOSPHATE 2-, ...
著者	Hughes, R.C, Meehan, E.J, Coates, L, Ng, J.D.
登録日	2010-12-24
公開日	2012-01-04
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (1.441 Å)
主引用文献	Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012

3Q46

Magnesium activated Inorganic pyrophosphatase from Thermococcus thioreducens bound to hydrolyzed product at 0.99 Angstrom resolution
分子名称:	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ...
著者	Hughes, R.C, Coates, L, Meehan, E.J, Ng, J.D.
登録日	2010-12-23
公開日	2012-01-04
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (0.99 Å)
主引用文献	Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction. Acta Crystallogr.,Sect.F, 68, 2012

8SUJ

Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state
分子名称:	SULFATE ION, Serine hydroxymethyltransferase
著者	Drago, V.N, Kovalevsky, A.
登録日	2023-05-12
公開日	2023-08-16
最終更新日	2023-11-15
実験手法	NEUTRON DIFFRACTION (2.3 Å), X-RAY DIFFRACTION
主引用文献	Revealing protonation states and tracking substrate in serine hydroxymethyltransferase with room-temperature X-ray and neutron crystallography. Commun Chem, 6, 2023

3TMJ

Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8
分子名称:	Carbonic anhydrase 2, ZINC ION
著者	Fisher, Z.
登録日	2011-08-31
公開日	2011-11-09
最終更新日	2023-09-13
実験手法	NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献	Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network "Switch" Is Observed between pH 7.8 and 10.0. Biochemistry, 50, 2011

5E5K

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3
分子名称:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease
著者	Kovalevsky, A.Y, Das, A.
登録日	2015-10-08
公開日	2016-05-04
最終更新日	2024-03-06
実験手法	NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION
主引用文献	Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016

5E5J

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0
分子名称:	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
著者	Kovalevsky, A.Y, Gerlits, O.O.
登録日	2015-10-08
公開日	2016-05-04
最終更新日	2024-03-06
実験手法	NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION
主引用文献	Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016

6K9R

Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose
分子名称:	Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
著者	Li, C, Wan, Q.
登録日	2019-06-17
公開日	2020-07-08
最終更新日	2023-11-22
実験手法	X-RAY DIFFRACTION (1.3 Å)
主引用文献	Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography. Protein J., 39, 2020

2GLK

High-resolution study of D-Xylose isomerase, 0.94A resolution.
分子名称:	GLYCEROL, MANGANESE (II) ION, Xylose isomerase
著者	Katz, A.K, Carrell, H.L, Hanson, B.L, Harp, J.M, Glusker, J.P, Bunick, G.J.
登録日	2006-04-05
公開日	2006-05-16
最終更新日	2023-08-30
実験手法	X-RAY DIFFRACTION (0.94 Å)
主引用文献	Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa, 103, 2006

2GUB

Crystal Structure of Metal Free D-Xylose Isomerase.
分子名称:	Xylose isomerase
著者	Carrell, H.L, Katz, A.K, Glusker, J.P.
登録日	2006-04-29
公開日	2006-05-16
最終更新日	2023-08-30
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa, 103, 2006

1LZN

NEUTRON STRUCTURE OF HEN EGG-WHITE LYSOZYME
分子名称:	NITRATE ION, PROTEIN (LYSOZYME), SODIUM ION
著者	Bon, C.I, Lehmann, M.S, Wilkinson, C.
登録日	1999-03-23
公開日	1999-04-01
最終更新日	2023-12-27
実験手法	NEUTRON DIFFRACTION (1.7 Å)
主引用文献	Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozyme. Acta Crystallogr.,Sect.D, 55, 1999

6D54

Low Temperature joint X-ray/neutron structure of DNA oligonucleotide d(GTGGCCAC)2 with 2'-SeCH3 modification on Cyt5
分子名称:	DNA (5'-D(GPTPGPGP(CSL)PCPAPC)-3'), MAGNESIUM ION
著者	Kovalevsky, A, Huang, Z, Vandavasi, V.G.
登録日	2018-04-19
公開日	2018-10-17
最終更新日	2023-10-04
実験手法	NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
主引用文献	Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA. Structure, 26, 2018

6E21

Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者	Kovalevsky, A, Gerlits, O.O, Taylor, S.
登録日	2018-07-10
公開日	2019-04-03
最終更新日	2023-10-25
実験手法	NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献	Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex. Sci Adv, 5, 2019

2JJJ

Endothiapepsin in complex with a gem-diol inhibitor.
分子名称:	ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
著者	Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
登録日	2008-04-09
公開日	2008-05-27
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (1 Å)
主引用文献	The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008

2JJI

Endothiapepsin in complex with a gem-diol inhibitor.
分子名称:	ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION
著者	Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
登録日	2008-04-09
公開日	2008-05-27
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (1.57 Å)
主引用文献	The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008

4IAK

Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, STRONTIUM ION, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-06
公開日	2013-06-12
最終更新日	2013-12-18
実験手法	X-RAY DIFFRACTION (1.6 Å)
主引用文献	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAY

Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-07
公開日	2013-06-12
最終更新日	2013-12-18
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAF

Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-06
公開日	2013-06-12
最終更新日	2013-12-18
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAC

X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20
分子名称:	MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Peptide SP20, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-06
公開日	2013-06-12
最終更新日	2016-09-21
実験手法	X-RAY DIFFRACTION (2.15 Å)
主引用文献	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IAI

X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, CARBONATE ION, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-06
公開日	2013-06-12
最終更新日	2013-12-18
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013

4IB3

Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal
分子名称:	ADENOSINE-5'-DIPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-07
公開日	2013-12-11
最終更新日	2014-05-28
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014

4IB1

Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-07
公開日	2013-12-11
最終更新日	2014-05-28
実験手法	X-RAY DIFFRACTION (1.63 Å)
主引用文献	Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014

4IB0

X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20
分子名称:	ADENOSINE-5'-DIPHOSPHATE, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者	Gerlits, O, Kovalevsky, A.
登録日	2012-12-07
公開日	2013-12-11
最終更新日	2014-05-28
実験手法	X-RAY DIFFRACTION (1.87 Å)
主引用文献	Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014

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