4B1H
 
 | | Structure of human PARG catalytic domain in complex with ADP-ribose | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, BETA-MERCAPTOETHANOL, GLYCEROL, ... | | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Smith, G, Tucker, J.A, Watson, M. | | Deposit date: | 2012-07-10 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
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4A0D
 | | Structure of unliganded human PARG catalytic domain | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | | Deposit date: | 2011-09-08 | | Release date: | 2012-10-17 | | Last modified: | 2013-01-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
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4B1G
 | | Structure of unliganded human PARG catalytic domain | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, SULFATE ION | | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | | Deposit date: | 2012-07-10 | | Release date: | 2012-12-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
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4B1J
 | | Structure of human PARG catalytic domain in complex with ADP-HPD | | Descriptor: | 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | | Deposit date: | 2012-07-10 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
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4B1I
 | | Structure of human PARG catalytic domain in complex with OA-ADP-HPD | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol, GLYCEROL, ... | | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, Johnson, T, McAlister, M, Smith, G, Tucker, J.A, Watson, M. | | Deposit date: | 2012-07-10 | | Release date: | 2012-12-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
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8P9B
 | | Crystal Structure of Mnk2-D228G in complex with Tinodasertib | | Descriptor: | 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | | Authors: | Turnbull, A.P, Sabin, V, Bell, C, Watson, M. | | Deposit date: | 2023-06-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal Structure of Mnk2-D228G in complex with Tinodasertib
To Be Published
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2IMT
 | | The X-ray Structure of a Bak Homodimer Reveals an Inhibitory Zinc Binding Site | | Descriptor: | Apoptosis regulator BAK, ZINC ION | | Authors: | Moldoveanu, T, Liu, Q, Tocilj, A, Watson, M, Shore, G.C, Gehring, K.B. | | Deposit date: | 2006-10-04 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | The X-ray structure of a BAK homodimer reveals an inhibitory zinc binding site.
Mol.Cell, 24, 2006
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2IMS
 | | The X-ray Structure of a Bak Homodimer Reveals an Inhibitory Zinc Binding Site | | Descriptor: | Apoptosis regulator BAK, ZINC ION | | Authors: | Moldoveanu, T, Liu, Q, Tocilj, A, Watson, M, Shore, G.C, Gehring, K.B. | | Deposit date: | 2006-10-04 | | Release date: | 2006-12-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The X-Ray Structure of a BAK Homodimer Reveals an Inhibitory Zinc Binding Site
Mol.Cell, 24, 2006
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1P8D
 | | X-Ray Crystal Structure of LXR Ligand Binding Domain with 24(S),25-epoxycholesterol | | Descriptor: | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL, Oxysterols receptor LXR-beta, nuclear receptor coactivator 1 isoform 3 | | Authors: | Williams, S, Bledsoe, R.K, Collins, J.L, Boggs, S, Lambert, M.H, Miller, A.B, Moore, J, McKee, D.D, Moore, L, Nichols, J, Parks, D, Watson, M, Wisely, B, Willson, T.M. | | Deposit date: | 2003-05-06 | | Release date: | 2003-07-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by
a histidine-tryptophan switch.
J.Biol.Chem., 278, 2003
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1R9I
 | | NMR Solution Structure of PIIIA toxin, NMR, 20 structures | | Descriptor: | Mu-conotoxin PIIIA | | Authors: | Nielsen, K.J, Watson, M, Adams, D.J, Hammarstrom, A.K, Gage, P.W, Hill, J.M, Craik, D.J, Thomas, L, Adams, D, Alewood, P.F, Lewis, R.J. | | Deposit date: | 2003-10-30 | | Release date: | 2003-11-18 | | Last modified: | 2019-12-25 | | Method: | SOLUTION NMR | | Cite: | Solution structure of mu-conotoxin PIIIA, a preferential inhibitor of persistent tetrodotoxin-sensitive sodium channels
J.Biol.Chem., 277, 2002
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2LY4
 | | HMGB1-facilitated p53 DNA binding occurs via HMG-box/p53 transactivation domain interaction and is regulated by the acidic tail | | Descriptor: | Cellular tumor antigen p53, High mobility group protein B1 | | Authors: | Rowell, J.P, Simpson, K.L, Stott, K, Watson, M, Thomas, J.O. | | Deposit date: | 2012-09-12 | | Release date: | 2012-10-31 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | HMGB1-Facilitated p53 DNA Binding Occurs via HMG-Box/p53 Transactivation Domain Interaction, Regulated by the Acidic Tail.
Structure, 20, 2012
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5J42
 | | Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, GLYCEROL, ... | | Authors: | Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
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5J3P
 | | Crystal structure of the catalytic domain of human tyrosyl DNA phosphodiesterase 2 | | Descriptor: | GLYCEROL, MAGNESIUM ION, Tyrosyl-DNA phosphodiesterase 2 | | Authors: | Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
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5J3S
 | | Crystal structure of the catalytic domain of human tyrosyl DNA phosphodiesterase 2 in complex with a small molecule inhibitor | | Descriptor: | 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, Tyrosyl-DNA phosphodiesterase 2 | | Authors: | Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
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5J3Z
 | | Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, ACETATE ION, ... | | Authors: | Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
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6CVP
 | | Human Aprataxin (Aptx) R199H bound to RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, DNA (5'-D(*GP*AP*AP*TP*CP*AP*TP*AP*AP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6CVS
 | | Human Aprataxin (Aptx) L248M bound to DNA, AMP and Zn product | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, BETA-MERCAPTOETHANOL, ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6CVR
 | | Human Aprataxin (Aptx) S242N bound to RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, DNA (5'-D(*GP*AP*AP*TP*CP*AP*TP*AP*AP*C)-3'), ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6CVQ
 | | Human Aprataxin (Aptx) H201Q bound to RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, BETA-MERCAPTOETHANOL, ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6CVO
 | | Human Aprataxin (Aptx) bound to nicked RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, BETA-MERCAPTOETHANOL, ... | | Authors: | Schellenberg, M.J, Tumbale, P.P, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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6CVT
 | | Human Aprataxin (Aptx) V263G bound to RNA-DNA, AMP and Zn product complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, Aprataxin, DNA (5'-D(*GP*AP*AP*TP*CP*AP*TP*AP*AP*C)-3'), ... | | Authors: | Schellenberg, M.J, Tumbale, P.S, Williams, R.S. | | Deposit date: | 2018-03-28 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.941 Å) | | Cite: | Mechanism of APTX nicked DNA sensing and pleiotropic inactivation in neurodegenerative disease.
EMBO J., 37, 2018
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4AJP
 | | Human LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol- 6yl)amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | | Descriptor: | GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, SULFATE ION, ... | | Authors: | Tucker, J.A, Brassington, C, Caputo, A, Ward, R, Pearson, S, Watson, M, Tart, J, Davies, G. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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4AJH
 | | rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-bromophenoxy)propanedioic acid | | Descriptor: | 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Greenwood, R, Pearson, S, Debreczeni, J. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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4AJN
 | | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)-3-oxo-propyl)carbamoylamino)ethyl)phenyl)methyl) propanedioic acid | | Descriptor: | (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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4AJO
 | | rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN, ... | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Watson, M, Ward, R, Tart, J, Davies, G, Caputo, A, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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