5KU8
 
 | | Crystal structure of CK2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D, Dowling, J. | | Deposit date: | 2016-07-13 | | Release date: | 2017-11-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of CK2
Not Published
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6W44
 | | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 4 | | Descriptor: | 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6W45
 | | Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3 | | Descriptor: | 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6W4C
 | | Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5 | | Descriptor: | 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2020-03-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
J.Med.Chem., 64, 2021
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6B3E
 | | Crystal structure of human CDK12/CyclinK in complex with an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-09-21 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
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6BSK
 | | Human PIM1 kinase in complex with compound 12b | | Descriptor: | 1,2-ETHANEDIOL, 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2017-12-03 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.573 Å) | | Cite: | Discovery of 2,6-disubstituted pyrazine derivatives as inhibitors of CK2 and PIM kinases.
Bioorg. Med. Chem. Lett., 28, 2018
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5E1E
 | | Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-09-29 | | Release date: | 2015-11-25 | | Last modified: | 2015-12-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of azabenzimidazoles as potent JAK1 selective inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5H8B
 | | Crystal structure of CK2 with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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5H8G
 | | Crystal structure of CK2 with compound 7b | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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5H8E
 | | Crystal structure of CK2 with compound 7h | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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4WEJ
 | | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam | | Descriptor: | (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.045 Å) | | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
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4WEL
 | | Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176 | | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
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4WEK
 | | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam | | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
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4WZ4
 | | Crystal structure of P. aeruginosa AmpC | | Descriptor: | Beta-lactamase, GLYCEROL, {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-11-18 | | Release date: | 2015-08-05 | | Last modified: | 2018-04-25 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.
ACS Infect Dis, 1, 2015
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4WZ5
 | | Crystal structure of P. aeruginosa OXA10 | | Descriptor: | Beta-lactamase OXA-10, CARBON DIOXIDE, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-11-18 | | Release date: | 2015-08-05 | | Last modified: | 2016-09-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.
Acs Infect Dis., 1, 2015
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4WYY
 | | Crystal Structure of P. aeruginosa AmpC | | Descriptor: | Beta-lactamase, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-11-18 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | 4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.
ACS Infect Dis, 1, 2015
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4DTK
 | | Novel and selective pan-PIM kinase inhibitor | | Descriptor: | (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2012-02-21 | | Release date: | 2012-07-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases.
Bioorg.Med.Chem.Lett., 22, 2012
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5KU9
 | | Crystal structure of MCL1 with compound 1 | | Descriptor: | (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-07-13 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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2FCP
 | | FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) FROM E.COLI | | Descriptor: | 2-TRIDECANOYLOXY-PENTADECANOIC ACID, 3-OXO-PENTADECANOIC ACID, ACETOACETIC ACID, ... | | Authors: | Hofmann, E, Ferguson, A.D, Diederichs, K, Welte, W. | | Deposit date: | 1998-10-15 | | Release date: | 1999-01-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Siderophore-mediated iron transport: crystal structure of FhuA with bound lipopolysaccharide.
Science, 282, 1998
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4P73
 | | PheRS in complex with compound 1a | | Descriptor: | 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4P75
 | | PheRS in complex with compound 4a | | Descriptor: | 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4P72
 | | PheRS in complex with compound 2a | | Descriptor: | 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4P74
 | | PheRS in complex with compound 3a | | Descriptor: | N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4P71
 | | Apo PheRS from P. aeuriginosa | | Descriptor: | Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4P90
 | | Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-04-01 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.
MEDCHEMCOMM, 2014
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