2XPA
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![BU of 2xpa by Molmil](/molmil-images/mine/2xpa) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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2XP4
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![BU of 2xp4 by Molmil](/molmil-images/mine/2xp4) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 2-phenyl-1H-imidazole-4-carboxylic acid, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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5M4H
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![BU of 5m4h by Molmil](/molmil-images/mine/5m4h) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4M
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![BU of 5m4m by Molmil](/molmil-images/mine/5m4m) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4P
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![BU of 5m4p by Molmil](/molmil-images/mine/5m4p) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4E
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![BU of 5m4e by Molmil](/molmil-images/mine/5m4e) | |
5M4K
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![BU of 5m4k by Molmil](/molmil-images/mine/5m4k) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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5M4N
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![BU of 5m4n by Molmil](/molmil-images/mine/5m4n) | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | Descriptor: | CHLORIDE ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ... | Authors: | Baker, L.M, Brough, P, Surgenor, A. | Deposit date: | 2016-10-18 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem., 60, 2017
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3KCE
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![BU of 3kce by Molmil](/molmil-images/mine/3kce) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 5-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-21 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAD
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![BU of 3kad by Molmil](/molmil-images/mine/3kad) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAB
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![BU of 3kab by Molmil](/molmil-images/mine/3kab) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 6-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAG
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![BU of 3kag by Molmil](/molmil-images/mine/3kag) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAF
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![BU of 3kaf by Molmil](/molmil-images/mine/3kaf) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAH
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![BU of 3kah by Molmil](/molmil-images/mine/3kah) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAI
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![BU of 3kai by Molmil](/molmil-images/mine/3kai) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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3KAC
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![BU of 3kac by Molmil](/molmil-images/mine/3kac) | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | Descriptor: | 3-(1H-benzimidazol-2-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | Deposit date: | 2009-10-19 | Release date: | 2009-12-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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8BJZ
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![BU of 8bjz by Molmil](/molmil-images/mine/8bjz) | |
8BSO
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![BU of 8bso by Molmil](/molmil-images/mine/8bso) | |
1I6H
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![BU of 1i6h by Molmil](/molmil-images/mine/1i6h) | RNA POLYMERASE II ELONGATION COMPLEX | Descriptor: | 5'-D(P*AP*AP*AP*TP*GP*CP*CP*TP*GP*GP*TP*CP*T)-3', 5'-R(P*GP*AP*CP*CP*AP*GP*GP*CP*A)-3', DNA-DIRECTED RNA POLYMERASE II 13.6KD POLYPEPTIDE, ... | Authors: | Gnatt, A.L, Cramer, P, Kornberg, R.D. | Deposit date: | 2001-03-02 | Release date: | 2001-04-23 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural basis of transcription: an RNA polymerase II elongation complex at 3.3 A resolution. Science, 292, 2001
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1I3Q
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![BU of 1i3q by Molmil](/molmil-images/mine/1i3q) | RNA POLYMERASE II CRYSTAL FORM I AT 3.1 A RESOLUTION | Descriptor: | DNA-DIRECTED RNA POLYMERASE II 13.6KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.2KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.5KD POLYPEPTIDE, ... | Authors: | Cramer, P, Bushnell, D.A, Kornberg, R.D. | Deposit date: | 2001-02-15 | Release date: | 2001-04-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis of transcription: RNA polymerase II at 2.8 angstrom resolution. Science, 292, 2001
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1I50
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![BU of 1i50 by Molmil](/molmil-images/mine/1i50) | RNA POLYMERASE II CRYSTAL FORM II AT 2.8 A RESOLUTION | Descriptor: | DNA-DIRECTED RNA POLYMERASE II 13.6KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.2KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.5KD POLYPEPTIDE, ... | Authors: | Cramer, P, Bushnell, D.A, Kornberg, R.D. | Deposit date: | 2001-02-23 | Release date: | 2001-04-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis of transcription: RNA polymerase II at 2.8 angstrom resolution. Science, 292, 2001
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1CQ4
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![BU of 1cq4 by Molmil](/molmil-images/mine/1cq4) | CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59 | Descriptor: | PROTEIN (SERINE PROTEINASE INHIBITOR 2), SULFATE ION | Authors: | Chen, Y.W, Stott, K.R. | Deposit date: | 1998-11-17 | Release date: | 1998-11-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a dimeric chymotrypsin inhibitor 2 mutant containing an inserted glutamine repeat. Proc.Natl.Acad.Sci.USA, 96, 1999
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2YNK
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![BU of 2ynk by Molmil](/molmil-images/mine/2ynk) | Wzi, an Outer Membrane Protein Involved in Group 1 Capsule Assembly in Escherichia coli, is a Carbohydrate Binding Beta-Barrel | Descriptor: | DODECANE, HEXANE, N-OCTANE, ... | Authors: | Bushell, S.R, Mainprize, I.L, Wear, M.A, Lou, H, Kong, L, Davis, B, Bayley, H, Whitfield, C, Naismith, J.H. | Deposit date: | 2012-10-16 | Release date: | 2013-05-15 | Last modified: | 2013-05-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Wzi is an Outer Membrane Lectin that Underpins Group 1 Capsule Assembly in Escherichia Coli. Structure, 21, 2013
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6YRD
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![BU of 6yrd by Molmil](/molmil-images/mine/6yrd) | SFX structure of dye-type peroxidase DtpB in the ferryl state | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
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6YRC
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![BU of 6yrc by Molmil](/molmil-images/mine/6yrc) | Spectroscopically-validated structure of DtpB from Streptomyces lividans in the ferric state | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Lucic, M, Dworkowski, F.S.N, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
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