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3KBM
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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:Xylose isomerase, CADMIUM ION, ALPHA-D-GLUCOSE
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2012-03-07
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
3KBN
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ROOM TEMPERATURE STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 2NI(2+) CO-FACTORS AND D12-D-GLUCOSE IN THE LINEAR FORM
Descriptor:Xylose isomerase, NICKEL (II) ION, D-GLUCOSE IN LINEAR FORM
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2012-03-07
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
3KBS
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 2CD(2+) CO-FACTORS
Descriptor:Xylose isomerase, CADMIUM ION
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2012-03-07
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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ROOM TEMPERATURE STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 2NI(2+) CO-FACTORS
Descriptor:Xylose isomerase, NICKEL (II) ION
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2012-03-07
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
3KBW
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ROOM TEMPERATURE X-RAY MIXED-METAL STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH NI(2+) AND MG(2+) CO-FACTORS
Descriptor:Xylose isomerase, NICKEL (II) ION, MAGNESIUM ION
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2009-10-20
Release date:2010-06-16
Last modified:2012-03-07
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
2PKY
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THE EFFECT OF DEUTERATION ON PROTEIN STRUCTURE A HIGH RESOLUTION COMPARISON OF HYDROGENOUS AND PERDEUTERATED HALOALKANE DEHALOGENASE
Descriptor:Haloalkane dehalogenase
Authors:Liu, X., Hanson, L., Langan, P., Viola, R.E.
Deposit date:2007-04-18
Release date:2007-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The effect of deuteration on protein structure: a high-resolution comparison of hydrogenous and perdeuterated haloalkane dehalogenase.
Acta Crystallogr.,Sect.D, 63, 2007
2YXP
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THE EFFECT OF DEUTERATION ON PROTEIN STRUCTURE A HIGH RESOLUTION COMPARISON OF HYDROGENOUS AND PERDEUTERATED HALOALKANE DEHALOGENASE
Descriptor:Haloalkane dehalogenase
Authors:Liu, X., Hanson, L., Langan, P., Viola, R.E.
Deposit date:2007-04-27
Release date:2007-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The effect of deuteration on protein structure: a high-resolution comparison of hydrogenous and perdeuterated haloalkane dehalogenase.
Acta Crystallogr.,Sect.D, 63, 2007
3KBJ
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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:2011-08-31
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
3QYS
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ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 0.6NI2+ CATION BOUND IN M2 METAL BINDING SITE AT PH=5.8
Descriptor:Xylose isomerase, NICKEL (II) ION
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2011-03-03
Release date:2011-08-17
Method:X-RAY DIFFRACTION (1.85 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
3QZA
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JOINT NEUTRON AND X-RAY STRUCTURE OF APO-D-XYLOSE ISOMERASE AT PH=5.9
Descriptor:Xylose isomerase, deuterium(1+)
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2011-03-04
Release date:2011-08-17
Last modified:2019-03-13
Method:NEUTRON DIFFRACTION (2 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
4DUO
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ROOM-TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 2MG2+ IONS AND XYLITOL AT PH 7.7
Descriptor:Xylose isomerase, MAGNESIUM ION, D-XYLITOL
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2012-02-22
Release date:2012-08-29
Last modified:2012-10-03
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
4DVO
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ROOM-TEMPERATURE JOINT X-RAY/NEUTRON STRUCTURE OF D-XYLOSE ISOMERASE IN COMPLEX WITH 2NI2+ AND PER-DEUTERATED D-SORBITOL AT PH 5.9
Descriptor:Xylose isomerase, NICKEL (II) ION, D-SORBITOL
Authors:Kovalevsky, A.Y., Hanson, L., Langan, P.
Deposit date:2012-02-23
Release date:2012-08-29
Last modified:2017-11-15
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography.
Acta Crystallogr.,Sect.D, 68, 2012
5NGU
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-20
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHF
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-21
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHH
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-21
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHJ
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-21
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHL
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-21
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHO
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-22
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHP
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-22
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
5NHV
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HUMAN ERK2 WITH AN ERK1/2 INHIBITOR
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one
Authors:Debreczeni, J.E., Ward, R.A., Bethel, P., Cook, C., Davies, E., Eckersley, K., Fairley, G., Feron, L., Flemington, V., Graham, M.A., Greenwood, R., Hopcroft, P., Howard, T.D., Hudson, J., James, M., Jones, C.D., Jones, C.R., Lamont, S., Lewis, R., Lindsay, N., Roberts, K., Simpson, I., StGallay, S., Swallow, S., Tonge, M.
Deposit date:2017-03-22
Release date:2017-04-19
Last modified:2017-05-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point.
J. Med. Chem., 60, 2017
3CWH
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D-XYLOSE ISOMERASE IN COMPLEX WITH LINEAR PRODUCT, PER-DEUTERATED XYLULOSE
Descriptor:Xylose isomerase, D-XYLULOSE, MAGNESIUM ION, ...
Authors:Kovalevsky, A.Y., Langan, P., Glusker, J.P.
Deposit date:2008-04-21
Release date:2008-08-05
Last modified:2011-07-13
Method:NEUTRON DIFFRACTION (2.2 Å)
Cite:Hydrogen location in stages of an enzyme-catalyzed reaction: time-of-flight neutron structure of D-xylose isomerase with bound D-xylulose
Biochemistry, 47, 2008
3KCL
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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:Xylose isomerase, CADMIUM ION, ALPHA-D-GLUCOSE
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2017-11-01
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
3KCO
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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:Xylose isomerase, NICKEL (II) ION, D-GLUCOSE IN LINEAR FORM
Authors:Kovalevsky, A.Y., Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2018-06-20
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
6N2J
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TETRAHYDROPYRIDOPYRIMIDINES AS COVALENT INHIBITORS OF KRAS-G12C
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Vigers, G.P.
Deposit date:2018-11-13
Release date:2018-12-12
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
6N2K
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TETRAHYDROPYRIDOPYRIMIDINES AS COVALENT INHIBITORS OF KRAS-G12C
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Vigers, G.P.
Deposit date:2018-11-13
Release date:2018-12-12
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018