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6BBS
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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BRINZOLAMIDE
Descriptor:Carbonic anhydrase 2, ZINC ION, (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Authors:Kovalevsky, A., Aggarwal, M., McKenna, R.
Deposit date:2017-10-19
Release date:2018-02-28
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (2 Å), NEUTRON DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BC9
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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH DORZOLAMIDE
Descriptor:Carbonic anhydrase 2, ZINC ION, (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
Authors:Kovalevsky, A., McKenna, R., Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.8 Å), NEUTRON DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BCC
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JOINT X-RAY/NEUTRON STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH ETHOXZOLAMIDE
Descriptor:Carbonic anhydrase 2, ZINC ION, 6-ethoxy-1,3-benzothiazole-2-sulfonamide
Authors:Kovalevsky, A., McKenna, R., Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2018-03-21
Method:X-RAY DIFFRACTION (1.8 Å), NEUTRON DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
4S2F
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JOINT X-RAY/NEUTRON STRUCTURE OF TRICHODERMA REESEI XYLANASE II AT PH 4.4
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Kovalevsky, A., Wan, Q., Langan, P.
Deposit date:2015-01-20
Release date:2015-09-23
Last modified:2018-06-20
Method:X-RAY DIFFRACTION (1.7 Å), NEUTRON DIFFRACTION
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
4S2G
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JOINT X-RAY/NEUTRON STRUCTURE OF TRICHODERMA REESEI XYLANASE II AT PH 5.8
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Kovalevsky, A., Wan, Q., Langan, P.
Deposit date:2015-01-20
Release date:2015-09-23
Last modified:2015-12-02
Method:X-RAY DIFFRACTION (1.6 Å), NEUTRON DIFFRACTION
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
4S2H
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JOINT X-RAY/NEUTRON STRUCTURE OF TRICHODERMA REESEI XYLANASE II AT PH 8.5
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Kovalevsky, A., Wan, Q., Langan, P.
Deposit date:2015-01-20
Release date:2015-09-23
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (1.6 Å), NEUTRON DIFFRACTION
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
5WEY
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JOINT X-RAY/NEUTRON STRUCTURE OF CONCANAVALIN A WITH ALPHA1-2 D-MANNOBIOSE
Descriptor:Concanavalin-A, MANGANESE (II) ION, CALCIUM ION, ...
Authors:Kovalevsky, A., Gerlits, O.O., Woods, R.J.
Deposit date:2017-07-11
Release date:2017-09-13
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.8 Å), NEUTRON DIFFRACTION
Cite:Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography.
Biochemistry, 56, 2017
6D4L
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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:2018-04-18
Release date:2018-10-17
Last modified:2019-04-17
Method:X-RAY DIFFRACTION (1.56 Å), NEUTRON DIFFRACTION
Cite:Temperature-Induced Replacement of Phosphate Proton with Metal Ion Captured in Neutron Structures of A-DNA.
Structure, 26, 2018
6D54
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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:2018-12-19
Method:X-RAY DIFFRACTION (1.65 Å), NEUTRON 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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JOINT X-RAY/NEUTRON STRUCTURE OF PKAC WITH PRODUCTS SR2-ADP AND PHOSPHORYLATED PEPTIDE SP20
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, pSP20, STRONTIUM ION, ...
Authors:Kovalevsky, A., Gerlits, O.O., Taylor, S.
Deposit date:2018-07-10
Release date:2019-04-03
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2 Å), NEUTRON DIFFRACTION
Cite:Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
4XW4
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X-RAY STRUCTURE OF PKAC WITH AMPPNP, SP20, CALCIUM IONS
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, CALCIUM ION, ...
Authors:Gerlits, O., Tian, J., Das, A., Taylor, S., Langan, P., Heller, T.W., Kovalevsky, A.
Deposit date:2015-01-28
Release date:2015-05-06
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
4XW5
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X-RAY STRUCTURE OF PKAC WITH ATP, CP20, CALCIUM IONS
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, CALCIUM ION, ...
Authors:Gerlits, O., Tian, J., Das, A., Taylor, S., Langan, P., Heller, T.W., Kovalevsky, A.
Deposit date:2015-01-28
Release date:2015-05-06
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
4XW6
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X-RAY STRUCTURE OF PKAC WITH ADP, FREE PHOSPHATE ION, CP20, MAGNESIUM IONS
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, MAGNESIUM ION, ...
Authors:Gerlits, O., Tian, J., Das, A., Taylor, S., Langan, P., Heller, T.W., Kovalevsky, A.
Deposit date:2015-01-28
Release date:2015-05-06
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
4IB0
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X-RAY STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN COMPLEX WITH HIGH NA+ CONCENTRATION, ADP AND PHOSPHORYLATED PEPTIDE PSP20
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20, SODIUM ION, ...
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
4IB1
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STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN COMPLEX WITH HIGH K+ CONCENTRATION, ADP AND PHOSPHORYLATED PEPTIDE PSP20
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20, POTASSIUM ION, ...
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
4IB3
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STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN COMPLEX WITH ADP, PHOSPHORYLATED PEPTIDE PSP20, AND NO METAL
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20, ADENOSINE-5'-DIPHOSPHATE
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
2JJI
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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:2018-04-04
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
2JJJ
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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:2013-09-25
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
2VS2
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NEUTRON DIFFRACTION STRUCTURE OF 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
Authors:Coates, L., Tuan, H.-F., Tomanicek, S., Kovalevsky, A., Mustyakimov, M., Erskine, P., Cooper, J.
Deposit date:2008-04-17
Release date:2008-05-27
Last modified:2018-11-14
Method:NEUTRON DIFFRACTION (2 Å)
Cite:The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction
J.Am.Chem.Soc., 130, 2008
4HK8
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CRYSTAL STRUCTURES OF MUTANT ENDO- -1,4-XYLANASE II COMPLEXED WITH SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A)
Descriptor:Endo-1,4-beta-xylanase 2, BETA-D-XYLOPYRANOSE, GLYCEROL, ...
Authors:Langan, P., Wan, Q., Coates, L., Kovalevsky, A.
Deposit date:2012-10-15
Release date:2014-01-08
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.151 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
4HK9
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CRYSTAL STRUCTURES OF MUTANT ENDO-BETA-1,4-XYLANASE II COMPLEXED WITH SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A)
Descriptor:Endo-1,4-beta-xylanase 2, BETA-D-XYLOPYRANOSE
Authors:Langan, P., Wan, Q., Coates, L., Kovalevsky, A.
Deposit date:2012-10-15
Release date:2014-01-08
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
4HKL
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CRYSTAL STRUCTURES OF MUTANT ENDO-BETA-1,4-XYLANASE II COMPLEXED WITH SUBSTRATE (1.15 A) AND PRODUCTS (1.6 A)
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Langan, P., Wan, Q., Coates, L., Kovalevsky, A.
Deposit date:2012-10-15
Release date:2014-01-08
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
4HKO
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CRYSTAL STRUCTURES OF MUTANT ENDO-BETA-1,4-XYLANASE II (E177Q) IN THE APO FORM
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Langan, P., Wan, Q., Coates, L., Kovalevsky, A.
Deposit date:2012-10-15
Release date:2014-01-08
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
4IAC
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X-RAY STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN COMPLEX WITH HIGH MG2+ CONCENTRATION, AMP-PCP AND PSEUDO-SUBSTRATE PEPTIDE SP20
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, Peptide SP20, MAGNESIUM ION, ...
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
4IAD
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LOW TEMPERATURE X-RAY STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN COMPLEX WITH HIGH MG2+ CONCENTRATION, ADP AND PHOSPHORYLATED PEPTIDE PSP20
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, Phosphorylated peptide pSP20, MAGNESIUM ION, ...
Authors:Gerlits, O., Kovalevsky, A.
Deposit date:2012-12-06
Release date:2013-06-12
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.9 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