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7D4X
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BU of 7d4x by Molmil
X-ray crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH7.0
Descriptor: Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-24
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.599 Å)
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
7D6G
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BU of 7d6g by Molmil
Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5
Descriptor: Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ...
Authors:Wan, Q, Dealwis, C.
Deposit date:2020-09-30
Release date:2021-06-09
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
Cite:Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis
Acs Catalysis, 11, 2021
3Q3L
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BU of 3q3l by Molmil
The neutron crystallographic structure of inorganic pyrophosphatase from Thermococcus thioreducens
Descriptor: CALCIUM ION, Tt-IPPase
Authors:Hughes, R.C, Coates, L, Blakeley, M.P, Tomanicek, S.J, Meehan, E.J, Garcia-Ruiz, J.M, Ng, J.D.
Deposit date:2010-12-22
Release date:2012-02-08
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (2.5 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
3Q4W
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BU of 3q4w by Molmil
The structure of archaeal inorganic pyrophosphatase in complex with substrate
Descriptor: BROMIDE ION, CALCIUM ION, PYROPHOSPHATE 2-, ...
Authors:Hughes, R.C, Meehan, E.J, Coates, L, Ng, J.D.
Deposit date:2010-12-24
Release date:2012-01-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.441 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
3Q46
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BU of 3q46 by Molmil
Magnesium activated Inorganic pyrophosphatase from Thermococcus thioreducens bound to hydrolyzed product at 0.99 Angstrom resolution
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Hughes, R.C, Coates, L, Meehan, E.J, Ng, J.D.
Deposit date:2010-12-23
Release date:2012-01-04
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Inorganic pyrophosphatase crystals from Thermococcus thioreducens for X-ray and neutron diffraction.
Acta Crystallogr.,Sect.F, 68, 2012
8SUJ
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BU of 8suj by Molmil
Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state
Descriptor: SULFATE ION, Serine hydroxymethyltransferase
Authors:Drago, V.N, Kovalevsky, A.
Deposit date:2023-05-12
Release date:2023-08-16
Last modified:2023-11-15
Method:NEUTRON DIFFRACTION (2.3 Å), X-RAY DIFFRACTION
Cite:Revealing protonation states and tracking substrate in serine hydroxymethyltransferase with room-temperature X-ray and neutron crystallography.
Commun Chem, 6, 2023
3TMJ
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BU of 3tmj by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Fisher, Z.
Deposit date:2011-08-31
Release date:2011-11-09
Last modified:2023-09-13
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite: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
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BU of 5e5k by Molmil
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3
Descriptor: (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
Authors:Kovalevsky, A.Y, Das, A.
Deposit date:2015-10-08
Release date:2016-05-04
Last modified:2024-03-06
Method:NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION
Cite:Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
5E5J
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BU of 5e5j by Molmil
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease
Authors:Kovalevsky, A.Y, Gerlits, O.O.
Deposit date:2015-10-08
Release date:2016-05-04
Last modified:2024-03-06
Method:NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION
Cite:Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
6K9R
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BU of 6k9r by Molmil
Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
Authors:Li, C, Wan, Q.
Deposit date:2019-06-17
Release date:2020-07-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography.
Protein J., 39, 2020
2GLK
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BU of 2glk by Molmil
High-resolution study of D-Xylose isomerase, 0.94A resolution.
Descriptor: GLYCEROL, MANGANESE (II) ION, Xylose isomerase
Authors:Katz, A.K, Carrell, H.L, Hanson, B.L, Harp, J.M, Glusker, J.P, Bunick, G.J.
Deposit date:2006-04-05
Release date:2006-05-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.
Proc.Natl.Acad.Sci.Usa, 103, 2006
2GUB
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BU of 2gub by Molmil
Crystal Structure of Metal Free D-Xylose Isomerase.
Descriptor: Xylose isomerase
Authors:Carrell, H.L, Katz, A.K, Glusker, J.P.
Deposit date:2006-04-29
Release date:2006-05-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.
Proc.Natl.Acad.Sci.Usa, 103, 2006
1LZN
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BU of 1lzn by Molmil
NEUTRON STRUCTURE OF HEN EGG-WHITE LYSOZYME
Descriptor: NITRATE ION, PROTEIN (LYSOZYME), SODIUM ION
Authors:Bon, C.I, Lehmann, M.S, Wilkinson, C.
Deposit date:1999-03-23
Release date:1999-04-01
Last modified:2023-12-27
Method:NEUTRON DIFFRACTION (1.7 Å)
Cite:Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozyme.
Acta Crystallogr.,Sect.D, 55, 1999
6D54
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BU of 6d54 by Molmil
Low Temperature joint X-ray/neutron structure of DNA oligonucleotide d(GTGGCCAC)2 with 2'-SeCH3 modification on Cyt5
Descriptor: DNA (5'-D(*GP*TP*GP*GP*(CSL)P*CP*AP*C)-3'), MAGNESIUM ION
Authors:Kovalevsky, A, Huang, Z, Vandavasi, V.G.
Deposit date:2018-04-19
Release date:2018-10-17
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.65 Å), X-RAY DIFFRACTION
Cite:Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA.
Structure, 26, 2018
6E21
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BU of 6e21 by Molmil
Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Kovalevsky, A, Gerlits, O.O, Taylor, S.
Deposit date:2018-07-10
Release date:2019-04-03
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
2JJJ
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BU of 2jjj by Molmil
Endothiapepsin in complex with a gem-diol inhibitor.
Descriptor: 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
Authors:Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
2JJI
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BU of 2jji by Molmil
Endothiapepsin in complex with a gem-diol inhibitor.
Descriptor: 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
Authors:Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
4IAK
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BU of 4iak by Molmil
Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, STRONTIUM ION, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-06
Release date:2013-06-12
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
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BU of 4iay by Molmil
Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-07
Release date:2013-06-12
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
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BU of 4iaf by Molmil
Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-06
Release date:2013-06-12
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
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BU of 4iac by Molmil
X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20
Descriptor: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Peptide SP20, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-06
Release date:2013-06-12
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (2.15 Å)
Cite: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
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BU of 4iai by Molmil
X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, CARBONATE ION, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-06
Release date:2013-06-12
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
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BU of 4ib3 by Molmil
Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal
Descriptor: ADENOSINE-5'-DIPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-07
Release date:2013-12-11
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
4IB1
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BU of 4ib1 by Molmil
Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-07
Release date:2013-12-11
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
4IB0
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BU of 4ib0 by Molmil
X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20
Descriptor: ADENOSINE-5'-DIPHOSPHATE, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Gerlits, O, Kovalevsky, A.
Deposit date:2012-12-07
Release date:2013-12-11
Last modified:2014-05-28
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014

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