Author results

4XPV
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NEUTRON AND X-RAY STRUCTURE ANALYSIS OF XYLANASE: N44D AT PH6
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q., Park, J.M., Riccardi, D.M., Hanson, L.B., Fisher, Z., Smith, J.C., Ostermann, A., Schrader, T., Graham, D.E., Coates, L., Langan, P., Kovalevsky, A.Y.
Deposit date:2015-01-18
Release date:2015-09-30
Last modified:2018-04-25
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
4XQ4
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X-RAY STRUCTURE ANALYSIS OF XYLANASE - N44D
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q., Park, J.M., Riccardi, D.M., Hanson, L.B., Fisher, Z., Smith, J.C., Ostermann, A., Schrader, T., Graham, D.E., Coates, L., Langan, P., Kovalevsky, A.Y.
Deposit date:2015-01-19
Release date:2015-09-23
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.25 Å)
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
4XQD
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X-RAY STRUCTURE ANALYSIS OF XYLANASE-WT AT PH4.0
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Wan, Q., Park, J.M., Riccardi, D.M., Hanson, L.B., Fisher, Z., Smith, J.C., Ostermann, A., Schrader, T., Graham, D.E., Coates, L., Langan, P., Kovalevsky, A.Y.
Deposit date:2015-01-19
Release date:2015-09-23
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
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
4XQW
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X-RAY STRUCTURE ANALYSIS OF XYLANASE-N44E WITH MES AT PH6.0
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Wan, Q., Park, J.M., Riccardi, D.M., Hanson, L.B., Fisher, Z., Smith, J.C., Ostermann, A., Schrader, T., Graham, D.E., Coates, L., Langan, P., Kovalevsky, A.Y.
Deposit date:2015-01-20
Release date:2015-09-23
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
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
5G18
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DIRECT OBSERVATION OF ACTIVE-SITE PROTONATION STATES IN A CLASS A BETA LACTAMASE WITH A MONOBACTAM SUBSTRATE
Descriptor:BETA-LACTAMASE CTX-M-97, 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, SULFATE ION
Authors:Vandavasi, V.G., Weiss, K.L., Parks, J.M., Cooper, J.B., Ginell, S.L., Coates, L.
Deposit date:2016-03-23
Release date:2016-11-09
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
5KSC
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E166A/R274N/R276N TOHO-1 BETA-LACTAMASE AZTREONAM ACYL-ENZYME INTERMEDIATE
Descriptor:Beta-lactamase Toho-1, 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
Authors:Vandavasi, V.G., Langan, P.S., Weiss, K., Parks, J.M., Cooper, J.B., Ginell, S.L., Coates, L.
Deposit date:2016-07-08
Release date:2016-11-09
Last modified:2018-06-06
Method:NEUTRON DIFFRACTION (2.1 Å)
Cite:Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
6C78
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SUBSTRATE BINDING INDUCES CONFORMATIONAL CHANGES IN A CLASS A BETA LACTAMASE THAT PRIMES IT FOR CATALYSIS
Descriptor:Beta-lactamase Toho-1
Authors:Langan, P.S., Vandavasi, V.G., Cooper, S.J., Weiss, K.L., Ginell, S.L., Parks, J.M., Coates, L.
Deposit date:2018-01-22
Release date:2018-03-21
Method:NEUTRON DIFFRACTION (1.75 Å)
Cite:Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
6C79
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CONFORMATIONAL CHANGES IN A CLASS A BETA LACTAMASE THAT PRIME IT FOR CATALYSIS
Descriptor:Beta-lactamase Toho-1, (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, SULFATE ION
Authors:Coates, L., Langan, P.S., Vandavasi, V.G., Cooper, S.J., Weiss, K.L., Ginell, S.L., Parks, J.M.
Deposit date:2018-01-22
Release date:2018-03-21
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
6C7A
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CONFORMATIONAL CHANGES IN A CLASS A BETA LACTAMASE THAT PRIME IT FOR CATALYSIS
Descriptor:Beta-lactamase Toho-1, SULFATE ION
Authors:Coates, L., Langan, P.S., Vandavasi, V.G., Cooper, S.J., Weiss, K.L., Ginell, S.L., Parks, J.M.
Deposit date:2018-01-22
Release date:2018-03-21
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Substrate Binding Induces Conformational Changes in a Class A Beta-lactamase That Prime It for Catalysis
Acs Catalysis, 8, 2018
2A2K
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CRYSTAL STRUCTURE OF AN ACTIVE SITE MUTANT, C473S, OF CDC25B PHOSPHATASE CATALYTIC DOMAIN
Descriptor:M-phase inducer phosphatase 2, CHLORIDE ION, SULFATE ION
Authors:Sohn, J., Parks, J., Buhrman, G., Brown, P., Kristjansdottir, K., Safi, A., Yang, W., Edelsbrunner, H., Rudolph, J.
Deposit date:2005-06-22
Release date:2006-01-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Experimental Validation of the Docking Orientation of Cdc25 with Its Cdk2-CycA Protein Substrate.
Biochemistry, 44, 2005
5E5J
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JOINT X-RAY/NEUTRON STRUCTURE OF HIV-1 PROTEASE TRIPLE MUTANT (V32I,I47V,V82I) WITH DARUNAVIR AT PH 6.0
Descriptor:Protease, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Authors:Kovalevsky, A.Y., Gerlits, O.O.
Deposit date:2015-10-08
Release date:2016-05-04
Method:X-RAY DIFFRACTION (1.85 Å), NEUTRON 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
5E5K
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JOINT X-RAY/NEUTRON STRUCTURE OF HIV-1 PROTEASE TRIPLE MUTANT (V32I,I47V,V82I) WITH DARUNAVIR AT PH 4.3
Descriptor:HIV-1 protease, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Authors:Kovalevsky, A.Y., Das, A.
Deposit date:2015-10-08
Release date:2016-05-04
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (1.75 Å), NEUTRON 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
3X2U
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MICHAELIS-LIKE INITIAL COMPLEX OF CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT.
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, Substrate Peptide, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Das, A., Langan, P., Gerlits, O., Kovalevsky, A.Y., Heller, W.T.
Deposit date:2015-01-02
Release date:2015-12-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
3X2V
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MICHAELIS-LIKE COMPLEX OF CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, Substrate Peptide, MAGNESIUM ION, ...
Authors:Das, A., Langan, P., Gerlits, O., Kovalevsky, A.Y., Heller, W.T.
Deposit date:2015-01-02
Release date:2015-12-16
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
3X2W
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MICHAELIS COMPLEX OF CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, Substrate Peptide, MAGNESIUM ION, ...
Authors:Das, A., Langan, P., Gerlits, O., Kovalevsky, A.Y., Heller, W.T.
Deposit date:2015-01-02
Release date:2015-12-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23, 2015
4QDP
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JOINT X-RAY AND NEUTRON STRUCTURE OF STREPTOMYCES RUBIGINOSUS D-XYLOSE ISOMERASE IN COMPLEX WITH TWO CD2+ IONS AND CYCLIC BETA-L-ARABINOSE
Descriptor:Xylose isomerase, CADMIUM ION, BETA-L-ARABINOSE
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-14
Release date:2014-09-03
Last modified:2018-06-20
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QDW
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JOINT X-RAY AND NEUTRON STRUCTURE OF STREPTOMYCES RUBIGINOSUS D-XYLOSE ISOMERASE IN COMPLEX WITH TWO NI2+ IONS AND LINEAR L-ARABINOSE
Descriptor:Xylose isomerase, NICKEL (II) ION, L-arabinose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-14
Release date:2014-09-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å), NEUTRON DIFFRACTION
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QE1
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH TWO CD2+ IONS AND L-RIBULOSE
Descriptor:Xylose isomerase, CADMIUM ION, alpha-L-ribulofuranose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QE4
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH TWO NI2+ IONS AND L-RIBULOSE
Descriptor:Xylose isomerase, NICKEL (II) ION, beta-L-ribulofuranose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QE5
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH TWO MG2+ IONS AND L-RIBULOSE
Descriptor:Xylose isomerase, MAGNESIUM ION, alpha-L-ribulofuranose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QEE
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH TWO NI2+ IONS AND L-RIBOSE
Descriptor:Xylose isomerase, NICKEL (II) ION, alpha-L-ribofuranose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4QEH
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH TWO MG2+ IONS AND L-RIBOSE
Descriptor:Xylose isomerase, MAGNESIUM ION, beta-L-ribofuranose
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2014-05-16
Release date:2014-09-03
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study.
Structure, 22, 2014
4S2D
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JOINT X-RAY/NEUTRON STRUCTURE OF TRICHODERMA REESEI XYLANASE II IN COMPLEX WITH MES AT PH 5.7
Descriptor:Endo-1,4-beta-xylanase 2, IODIDE ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Kovalevsky, A.Y., 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
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
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