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7AZ4
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BU of 7az4 by Molmil
Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID
Descriptor: 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase
Authors:Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E.
Deposit date:2020-11-16
Release date:2021-07-28
Method:NEUTRON DIFFRACTION (1.15 Å), X-RAY DIFFRACTION
Cite:Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
7AZ3
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BU of 7az3 by Molmil
Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID
Descriptor: 2-PHOSPHOGLYCOLIC ACID, Triosephosphate isomerase
Authors:Kelpsas, V, Caldararu, O, von Wachenfeldt, C, Oksanen, E.
Deposit date:2020-11-16
Release date:2021-07-28
Method:NEUTRON DIFFRACTION (1.15 Å), X-RAY DIFFRACTION
Cite:Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps.
Iucrj, 8, 2021
7TUR
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BU of 7tur by Molmil
Joint X-ray/neutron structure of aspastate aminotransferase (AAT) in complex with pyridoxamine 5'-phosphate (PMP)
Descriptor: 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aspartate aminotransferase, ...
Authors:Drago, V.N, Kovalevsky, A.Y, Dajnowicz, S, Mueser, T.C.
Deposit date:2022-02-03
Release date:2022-09-28
Last modified:2023-10-25
Method:NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION
Cite:An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction.
Chem Sci, 13, 2022
4QE5
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BU of 4qe5 by Molmil
Room temperature X-ray structure of D-xylose isomerase in complex with two Mg2+ ions and L-ribulose
Descriptor: MAGNESIUM ION, Xylose isomerase, alpha-L-ribulofuranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2024-02-28
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
4QE4
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BU of 4qe4 by Molmil
Room temperature X-ray structure of D-xylose isomerase in complex with two Ni2+ ions and L-ribulose
Descriptor: NICKEL (II) ION, Xylose isomerase, beta-L-ribulofuranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2024-02-28
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
4QEH
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BU of 4qeh by Molmil
Room temperature X-ray structure of D-xylose isomerase in complex with two Mg2+ ions and L-ribose
Descriptor: MAGNESIUM ION, Xylose isomerase, beta-L-ribofuranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2014-05-16
Release date:2014-09-03
Last modified:2024-02-28
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
4QE1
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BU of 4qe1 by Molmil
Room temperature X-ray structure of D-xylose isomerase in complex with two Cd2+ ions and L-ribulose
Descriptor: CADMIUM ION, Xylose isomerase, alpha-L-ribulofuranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2014-05-15
Release date:2014-09-03
Last modified:2024-02-28
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
4QDP
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BU of 4qdp by Molmil
Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Cd2+ ions and cyclic beta-L-arabinose
Descriptor: CADMIUM ION, Xylose isomerase, beta-L-arabinopyranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2014-05-14
Release date:2014-09-03
Last modified:2024-02-28
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
4QXK
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BU of 4qxk by Molmil
Joint X-ray/neutron structure of PKGIbeta in complex with cGMP
Descriptor: CYCLIC GUANOSINE MONOPHOSPHATE, SODIUM ION, cGMP-dependent protein kinase 1
Authors:Kim, C, Gerlits, O, Kovalevsky, A, Huang, G.Y.
Deposit date:2014-07-21
Release date:2014-11-12
Last modified:2024-02-28
Method:NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION
Cite:Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design.
Biochemistry, 53, 2014
7RB5
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BU of 7rb5 by Molmil
Room temperature structure of hAChE in complex with substrate analog 4K-TMA
Descriptor: 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2021-07-05
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
7RB7
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BU of 7rb7 by Molmil
Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime
Descriptor: 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2021-07-05
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
7RB6
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BU of 7rb6 by Molmil
Low temperature structure of hAChE in complex with substrate analog 4K-TMA
Descriptor: 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase, GLYCEROL, ...
Authors:Kovalevsky, A, Gerlits, O, Radic, Z.
Deposit date:2021-07-05
Release date:2021-09-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure
Curr Res Struct Biol, 3, 2021
2YCG
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BU of 2ycg by Molmil
Structure of unreduced ferric cytochrome c peroxidase obtained by multicrystal method
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, ...
Authors:Gumiero, A, Raven, E.L, Moody, P.C.E.
Deposit date:2011-03-14
Release date:2011-03-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Hydrogen Bonds in Ferric Cytochrome C Peroxidase: A Combined X-Ray and Neutron Study
To be Published
6EXY
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BU of 6exy by Molmil
Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol
Descriptor: GLYCEROL, Galectin-3
Authors:Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T.
Deposit date:2017-11-10
Release date:2018-09-12
Method:NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION
Cite:Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
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
4DUO
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BU of 4duo by Molmil
Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7
Descriptor: MAGNESIUM ION, Xylitol, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2012-02-22
Release date:2012-08-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
3KBS
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BU of 3kbs by Molmil
Room Temperature X-ray structure of D-Xylose Isomerase in complex with 2Cd(2+) co-factors
Descriptor: CADMIUM ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBV
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BU of 3kbv by Molmil
Room temperature structure of D-Xylose Isomerase in complex with 2Ni(2+) co-factors
Descriptor: NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBM
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BU of 3kbm by Molmil
Room Temperature X-ray structure of D-Xylose Isomerase complexed with 2Cd(2+) co-factors and d12-D-alpha-glucose in the cyclic form
Descriptor: CADMIUM ION, Xylose isomerase, alpha-D-glucopyranose
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBW
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BU of 3kbw by Molmil
Room temperature X-ray mixed-metal structure of D-Xylose Isomerase in complex with Ni(2+) and Mg(2+) co-factors
Descriptor: MAGNESIUM ION, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KCJ
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BU of 3kcj by Molmil
Room temperature neutron structure of apo-D-Xylose Isomerase (refined jointly with X-ray structure 3KBJ)
Descriptor: Xylose isomerase
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-09-29
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values
Angew.Chem.Int.Ed.Engl., 50, 2011
3KCL
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BU of 3kcl by Molmil
Room temperature neutron structure of D-Xylose Isomerase in complex with two Cd2+ cations and d12-D-alpha-glucose in the ring form (refined jointly with X-ray structure 3KBM)
Descriptor: CADMIUM ION, Xylose isomerase, alpha-D-glucopyranose
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBJ
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BU of 3kbj by Molmil
Room temperature X-ray structure of apo-D-Xylose Isomerase
Descriptor: Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-09-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values.
Angew.Chem.Int.Ed.Engl., 50, 2011
3KCO
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BU of 3kco by Molmil
Room temperature neutron structure of D-Xylose Isomerase in complex with two Ni2+ cations and d12-D-glucose in the linear form (refined jointly with X-ray structure 3KBN)
Descriptor: D-glucose, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
3KBN
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BU of 3kbn by Molmil
Room temperature structure of D-Xylose Isomerase in complex with 2Ni(2+) co-factors and d12-D-glucose in the linear form
Descriptor: D-glucose, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Hanson, L, Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010

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