4BDD
 
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, NITRATE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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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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4AL4
 | | rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid | | Descriptor: | 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid, GLYCEROL, L-LACTATE DEHYDROGENASE A CHAIN | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Ward, R, Tart, J, Davies, G, Hohson, M, Pearson, S. | | Deposit date: | 2012-03-01 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.78 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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4BDE
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 6-METHYLQUINAZOLIN-4-AMINE, NITRATE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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4BDF
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 5-METHYL-3-PHENYL-1H-PYRAZOLE, NITRATE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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1HZZ
 | | THE ASYMMETRIC COMPLEX OF THE TWO NUCLEOTIDE-BINDING COMPONENTS (DI, DIII) OF PROTON-TRANSLOCATING TRANSHYDROGENASE | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROTON-TRANSLOCATING NICOTINAMIDE NUCLEOTIDE TRANSHYDROGENASE SUBUNIT PNTAA, ... | | Authors: | Cotton, N.P.J, White, S.A, Peake, S.J, McSweeney, S, Jackson, J.B. | | Deposit date: | 2001-01-27 | | Release date: | 2001-08-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of an asymmetric complex of the two nucleotide binding components of proton-translocating transhydrogenase.
Structure, 9, 2001
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1QJD
 | | Flavocytochrome C3 from Shewanella frigidimarina | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FLAVOCYTOCHROME C3, GLYCEROL, ... | | Authors: | Taylor, P, Pealing, S.L, Reid, G.A, Chapman, S.K, Walkinshaw, M.D. | | Deposit date: | 1999-06-23 | | Release date: | 1999-11-21 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Mechanistic Mapping of a Unique Fumarate Reductase
Nat.Struct.Biol., 6, 1999
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2PFU
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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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4AJE
 | | rat LDHA in complex with 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, Vogtherr, M, Ward, R, Tart, J, Davies, G, Pearson, S. | | Deposit date: | 2012-02-16 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 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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4BDH
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, CHLORIDE ION, ... | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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5AAU
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | Descriptor: | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | Deposit date: | 2015-07-28 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5AAV
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | Descriptor: | (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | Deposit date: | 2015-07-29 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5ACC
 | | A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | | Descriptor: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C. | | Deposit date: | 2015-08-15 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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1DDK
 | | CRYSTAL STRUCTURE OF IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA | | Descriptor: | ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, ZINC ION | | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | | Deposit date: | 1999-11-10 | | Release date: | 2000-11-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
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1DJL
 | | THE CRYSTAL STRUCTURE OF HUMAN TRANSHYDROGENASE DOMAIN III WITH BOUND NADP | | Descriptor: | GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | White, S.A, Peak, S.J, Cotton, N.P, Jackson, J.B. | | Deposit date: | 1999-12-03 | | Release date: | 2000-12-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The high-resolution structure of the NADP(H)-binding component (dIII) of proton-translocating transhydrogenase from human heart mitochondria.
Structure Fold.Des., 8, 2000
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1DD6
 | | IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR | | Descriptor: | (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID, IMP-1 METALLO BETA-LACTAMASE, SULFATE ION, ... | | Authors: | Concha, N.O, Janson, C.A, Rowling, P, Pearson, S, Cheever, C.A, Clarke, B.P, Lewis, C, Galleni, M, Frere, J.M, Payne, D.J, Bateson, J.H, Abdel-Meguid, S.S. | | Deposit date: | 1999-11-08 | | Release date: | 2000-11-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor.
Biochemistry, 39, 2000
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1E39
 | | Flavocytochrome C3 from Shewanella frigidimarina histidine 365 mutated to alanine | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FUMARATE REDUCTASE FLAVOPROTEIN SUBUNIT, FUMARIC ACID, ... | | Authors: | Doherty, M.K, Pealing, S.L, Miles, C.S, Moysey, R, Taylor, P, Walkinshaw, M.D, Reid, G.A, Chapman, S.K. | | Deposit date: | 2000-06-07 | | Release date: | 2000-09-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of the Active Site Acid/Base Catalyst in a Bacterial Fumarate Reductase: A Kinetic and Crystallographic Study
Biochemistry, 39, 2000
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