2EB5
 
 | | Crystal structure of HpcG complexed with oxalate | | Descriptor: | 2-oxo-hept-3-ene-1,7-dioate hydratase, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H. | | Deposit date: | 2007-02-07 | | Release date: | 2007-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
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2EB6
 | | Crystal structure of HpcG complexed with Mg ion | | Descriptor: | 2-oxo-hept-3-ene-1,7-dioate hydratase, MAGNESIUM ION | | Authors: | Izumi, A, Rea, D, Adachi, T, Unzai, S, Park, S.Y, Roper, D.I, Tame, J.R.H. | | Deposit date: | 2007-02-07 | | Release date: | 2007-07-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure and Mechanism of HpcG, a Hydratase in the Homoprotocatechuate Degradation Pathway of Escherichia coli
J.Mol.Biol., 370, 2007
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4P38
 | | Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with AZD8329 | | Descriptor: | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | | Authors: | Ogg, D, Hargreaves, D, Gerhardt, S. | | Deposit date: | 2014-03-06 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel acidic 11 beta-hydroxysteroid dehydrogenase type 1 (11 beta-HSD1) inhibitor with reduced acyl glucuronide liability: the discovery of 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid (AZD8329).
J.Med.Chem., 55, 2012
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4BCD
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A NON-COVALENTLY BOUND P2-substituted N-acyl-prolylpyrrolidine inhibitor | | Descriptor: | 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one, GLYCEROL, PROLYL ENDOPEPTIDASE, ... | | Authors: | VanDerVeken, P, Fulop, V, Rea, D, Gerard, M, VanElzen, R, Joossens, J, Cheng, J.D, Baekelandt, V, DeMeester, I, Lambeir, A.M, Augustyns, K. | | Deposit date: | 2012-10-01 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | P2-Substituted N-Acylprolylpyrrolidine Inhibitors of Prolyl Oligopeptidase: Biochemical Evaluation, Binding Mode Determination, and Assessment in a Cellular Model of Synucleinopathy.
J.Med.Chem., 55, 2012
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4AX4
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN, H680A MUTANT | | Descriptor: | GLYCEROL, PROLYL OLIGOPEPTIDASE | | Authors: | Szeltner, Z, Juhasz, T, Szamosi, I, Rea, D, Fulop, V, Modos, K, Juliano, L, Polgar, L. | | Deposit date: | 2012-06-08 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Loops Facing the Active Site of Prolyl Oligopeptidase are Crucial Components in Substrate Gating and Specificity.
Biochim.Biophys.Acta, 1834, 2012
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4BCB
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor | | Descriptor: | (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE, GLYCEROL, PROLYL ENDOPEPTIDASE, ... | | Authors: | VanDerVeken, P, Fulop, V, Rea, D, Gerard, M, VanElzen, R, Joossens, J, Cheng, J.D, Baekelandt, V, DeMeester, I, Lambeir, A.M, Augustyns, K. | | Deposit date: | 2012-10-01 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | P2-Substituted N-Acylprolylpyrrolidine Inhibitors of Prolyl Oligopeptidase: Biochemical Evaluation, Binding Mode Determination, and Assessment in a Cellular Model of Synucleinopathy.
J.Med.Chem., 55, 2012
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4BCC
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor | | Descriptor: | GLYCEROL, PROLYL ENDOPEPTIDASE, TRIS(HYDROXYETHYL)AMINOMETHANE, ... | | Authors: | VanDerVeken, P, Fulop, V, Rea, D, Gerard, M, VanElzen, R, Joossens, J, Cheng, J.D, Baekelandt, V, DeMeester, I, Lambeir, A.M, Augustyns, K. | | Deposit date: | 2012-10-01 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | P2-Substituted N-Acylprolylpyrrolidine Inhibitors of Prolyl Oligopeptidase: Biochemical Evaluation, Binding Mode Determination, and Assessment in a Cellular Model of Synucleinopathy.
J.Med.Chem., 55, 2012
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4BT5
 | | acetolactate decarboxylase with a bound (2S,3R)-2,3-Dihydroxy-2- methylbutanoic acid | | Descriptor: | (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid, ALPHA-ACETOLACTATE DECARBOXYLASE, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase.
Acs Chem.Biol., 8, 2013
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4BT7
 | | acetolactate decarboxylase with a bound phosphate ion | | Descriptor: | ALPHA-ACETOLACTATE DECARBOXYLASE, PHOSPHATE ION, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase.
Acs Chem.Biol., 8, 2013
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4BT3
 | | acetolactate decarboxylase with a bound (2R,3R)-2,3-Dihydroxy-2- methylbutanoic acid | | Descriptor: | (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid, ALPHA-ACETOLACTATE DECARBOXYLASE, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase.
Acs Chem.Biol., 8, 2013
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4BT2
 | | acetolactate decarboxylase with a bound 1,2-ETHANEDIOL | | Descriptor: | 1,2-ETHANEDIOL, ALPHA-ACETOLACTATE DECARBOXYLASE, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase
Acs Chem.Biol., 8, 2013
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4BP8
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4C5B
 | | The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ATP and D-ala-D-ala | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ... | | Authors: | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | | Deposit date: | 2013-09-10 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
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4BT6
 | | acetolactate decarboxylase with a bound glycerol | | Descriptor: | ALPHA-ACETOLACTATE DECARBOXYLASE, GLYCEROL, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase.
Acs Chem.Biol., 8, 2013
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4C5C
 | | The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ADP and D-ala-D-ala | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D-ALANINE, D-ALANINE--D-ALANINE LIGASE, ... | | Authors: | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | | Deposit date: | 2013-09-10 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
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4C5A
 | | The X-ray crystal structures of D-alanyl-D-alanine ligase in complex ADP and D-cycloserine phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-ALANINE--D-ALANINE LIGASE, GLYCEROL, ... | | Authors: | Batson, S, Majce, V, Lloyd, A.J, Rea, D, Fishwick, C.W.G, Simmons, K.J, Fulop, V, Roper, D.I. | | Deposit date: | 2013-09-10 | | Release date: | 2015-01-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.
Nat Commun, 8, 2017
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4BP9
 | | Oligopeptidase B from Trypanosoma brucei with covalently bound antipain - closed form | | Descriptor: | ANTIPAIN, OLIGOPEPTIDASSE B | | Authors: | Canning, P, Rea, D, Morty, R, Fulop, V. | | Deposit date: | 2013-05-23 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of Trypanosoma Brucei Oligopeptidase B Broaden the Paradigm of Catalytic Regulation in Prolyl Oligopeptidase Family Enzymes.
Plos One, 8, 2013
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4BT4
 | | acetolactate decarboxylase with a bound (2S,3S)-2,3-Dihydroxy-2- methylbutanoic acid | | Descriptor: | (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid, ALPHA-ACETOLACTATE DECARBOXYLASE, ZINC ION | | Authors: | A Marlow, V, Rea, D, Najmudin, S, Wills, M, Fulop, V. | | Deposit date: | 2013-06-12 | | Release date: | 2013-09-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure and Mechanism of Acetolactate Decarboxylase.
Acs Chem.Biol., 8, 2013
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6TU9
 | | The ROR1 Pseudokinase Domain Bound To Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Inactive tyrosine-protein kinase transmembrane receptor ROR1 | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Niininen, W, Ungureanu, D, Shin, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2020-01-04 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Mol.Cell, 79, 2020
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6QB3
 | | Apo Mcl1 in a complex with a scFv | | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Kazmirski, S, Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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5N21
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1X
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1Z
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand | | Descriptor: | B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1V
 | | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N20
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | Descriptor: | B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | | Deposit date: | 2017-02-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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