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2XBJ
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, ...
Authors:Anderson, V.E., Walton, M.I., Eve, P.D., Caldwell, J.J., Pearl, L.H., Oliver, A.W., Collins, I., Garrett, M.D.
Deposit date:2010-04-12
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
1EY3
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STRUCTURE OF ENOYL-COA HYDRATASE COMPLEXED WITH THE SUBSTRATE DAC-COA
Descriptor:ENOYL-COA HYDRATASE, 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
Authors:Bahnson, B.J., Anderson, V.E., Petsko, G.A.
Deposit date:2000-05-05
Release date:2002-02-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural mechanism of enoyl-CoA hydratase: three atoms from a single water are added in either an E1cb stepwise or concerted fashion.
Biochemistry, 41, 2002
1YQ4
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AVIAN RESPIRATORY COMPLEX II WITH 3-NITROPROPIONATE AND UBIQUINONE
Descriptor:Succinate dehydrogenase flavoprotein subunit, succinate dehydrogenase Ip subunit, SUCCINATE DEHYDROGENASE CYTOCHROME B, ...
Authors:Huang, L., Sun, G., Cobessi, D., Wang, A., Shen, J.T., Tung, E.Y., Anderson, V.E., Berry, E.A.
Deposit date:2005-02-01
Release date:2005-12-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:3-Nitropropionic Acid Is a Suicide Inhibitor of Mitochondrial Respiration That, upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme
J.Biol.Chem., 281, 2006
2FBW
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AVIAN RESPIRATORY COMPLEX II WITH CARBOXIN BOUND
Descriptor:Succinate dehydrogenase flavoprotein subunit, succinate dehydrogenase Ip subunit, Succinate dehydrogenase cytochrome B, ...
Authors:Huang, L.S., Sun, G., Cobessi, D., Wang, A.C., Shen, J.T., Tung, E.Y., Anderson, V.E., Berry, E.A.
Deposit date:2005-12-10
Release date:2005-12-20
Last modified:2014-10-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:3-nitropropionic acid is a suicide inhibitor of mitochondrial respiration that, upon oxidation by complex II, forms a covalent adduct with a catalytic base arginine in the active site of the enzyme.
J.Biol.Chem., 281, 2006
2WTC
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-15
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTD
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-15
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTI
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:CHECKPOINT KINASE 2, 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-16
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTJ
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:CHECKPOINT KINASE 2, 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-16
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2XM8
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CO-CRYSTAL STRUCTURE OF A SMALL MOLECULE INHIBITOR BOUND TO THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
2XM9
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STRUCTURE OF A SMALL MOLECULE INHIBITOR WITH THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol, NITRATE ION
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
1YQ3
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AVIAN RESPIRATORY COMPLEX II WITH OXALOACETATE AND UBIQUINONE
Descriptor:Succinate dehydrogenase flavoprotein subunit, succinate dehydrogenase Ip subunit, SUCCINATE DEHYDROGENASE CYTOCHROME B, ...
Authors:Huang, L., Cobessi, D., Tung, E.Y., Berry, E.A.
Deposit date:2005-02-01
Release date:2005-12-20
Last modified:2016-02-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:3-Nitropropionic Acid Is a Suicide Inhibitor of Mitochondrial Respiration That, upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme
J.Biol.Chem., 281, 2006
2H5S
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SA2-13 PENAM SULFONE COMPLEXED TO WT SHV-1 BETA-LACTAMASE
Descriptor:SHV-1 beta-lactamase, (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
Authors:van den Akker, F., Padayatti, P.S.
Deposit date:2006-05-27
Release date:2006-10-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Rational Design of a beta-Lactamase Inhibitor Achieved via Stabilization of the trans-Enamine Intermediate: 1.28 A Crystal Structure of wt SHV-1 Complex with a Penam Sulfone.
J.Am.Chem.Soc., 128, 2006
2ZD8
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SHV-1 CLASS A BETA-LACTAMASE COMPLEXED WITH MEROPENEM
Descriptor:Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Authors:Nukaga, M., Knox, J.R., Hujer, A., Bonomo, R.A.
Deposit date:2007-11-20
Release date:2008-09-30
Last modified:2012-05-16
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Inhibition of class A beta-lactamases by carbapenems: crystallographic observation of two conformations of meropenem in SHV-1.
J.Am.Chem.Soc., 130, 2008
3D4F
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SHV-1 BETA-LACTAMASE COMPLEX WITH LN1-255
Descriptor:Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine
Authors:Pattanaik, P., Bethel, C.R., Hujer, A.M., Bonomo, R.A., Buynak, J.D., van den Akker, F.
Deposit date:2008-05-14
Release date:2009-02-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Strategic Design of an Effective {beta}-Lactamase Inhibitor: LN-1-255, A 6-ALKYLIDENE-2'-SUBSTITUTED PENICILLIN SULFONE
J.Biol.Chem., 284, 2009
2H88
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AVIAN MITOCHONDRIAL RESPIRATORY COMPLEX II AT 1.8 ANGSTROM RESOLUTION
Descriptor:SUCCINATE DEHYDROGENASE FLAVOPROTEIN SUBUNIT, Succinate dehydrogenase Ip subunit, SUCCINATE DEHYDROGENASE CYTOCHROME B, ...
Authors:Huang, L.S., Shen, J.T., Wang, A.C., Berry, E.A.
Deposit date:2006-06-06
Release date:2006-06-20
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystallographic studies of the binding of ligands to the dicarboxylate site of Complex II, and the identity of the ligand in the
Biochim.Biophys.Acta, 1757
2H89
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AVIAN RESPIRATORY COMPLEX II WITH MALONATE BOUND
Descriptor:SUCCINATE DEHYDROGENASE FLAVOPROTEIN SUBUNIT, Succinate dehydrogenase Ip subunit, SUCCINATE DEHYDROGENASE CYTOCHROME B, ...
Authors:Huang, L.S., Shen, J.T., Wang, A.C., Berry, E.A.
Deposit date:2006-06-06
Release date:2006-06-20
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystallographic studies of the binding of ligands to the dicarboxylate site of Complex II, and the identity of the ligand in the
Biochim.Biophys.Acta, 1757
2WQY
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REMODELLING OF CARBOXIN BINDING TO THE Q-SITE OF AVIAN RESPIRATORY COMPLEX II
Descriptor:SUCCINATE DEHYDROGENASE FLAVOPROTEIN SUBUNIT, SUCCINATE DEHYDROGENASE IP SUBUNIT, SUCCINATE DEHYDROGENASE CYTOCHROME B, ...
Authors:Ruprecht, J., Iwata, S., Cecchini, G.
Deposit date:2009-08-27
Release date:2010-08-25
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Remodelling of Carboxin Binding to the Q-Site of Avian Respiratory Complex II
To be Published