4WEJ
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![BU of 4wej by Molmil](/molmil-images/mine/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
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![BU of 4wel by Molmil](/molmil-images/mine/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
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![BU of 4wek by Molmil](/molmil-images/mine/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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1FI1
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![BU of 1fi1 by Molmil](/molmil-images/mine/1fi1) | FhuA in complex with lipopolysaccharide and rifamycin CGP4832 | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, DIPHOSPHATE, ... | Authors: | Ferguson, A.D, Koedding, J, Boes, C, Walker, G, Coulton, J.W, Diederichs, K, Braun, V, Welte, W. | Deposit date: | 2000-08-03 | Release date: | 2001-08-29 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Active transport of an antibiotic rifamycin derivative by the outer-membrane protein FhuA. Structure, 9, 2001
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6W45
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![BU of 6w45 by Molmil](/molmil-images/mine/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
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![BU of 6w4c by Molmil](/molmil-images/mine/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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6W44
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![BU of 6w44 by Molmil](/molmil-images/mine/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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2Q7M
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![BU of 2q7m by Molmil](/molmil-images/mine/2q7m) | Crystal structure of human FLAP with MK-591 | Descriptor: | 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID, Arachidonate 5-lipoxygenase-activating protein | Authors: | Ferguson, A.D. | Deposit date: | 2007-06-07 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (4.25 Å) | Cite: | Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein. Science, 317, 2007
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2Q7R
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![BU of 2q7r by Molmil](/molmil-images/mine/2q7r) | Crystal structure of human FLAP with an iodinated analog of MK-591 | Descriptor: | 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID, Arachidonate 5-lipoxygenase-activating protein | Authors: | Ferguson, A.D. | Deposit date: | 2007-06-07 | Release date: | 2007-08-21 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein. Science, 317, 2007
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1QFG
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![BU of 1qfg by Molmil](/molmil-images/mine/1qfg) | E. COLI FERRIC HYDROXAMATE RECEPTOR (FHUA) | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, DIPHOSPHATE, ... | Authors: | Ferguson, A.D, Welte, W, Hofmann, E, Lindner, B, Holst, O, Coulton, J.W, Diederichs, K. | Deposit date: | 1999-04-10 | Release date: | 2000-07-26 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins. Structure Fold.Des., 8, 2000
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3S7F
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![BU of 3s7f by Molmil](/molmil-images/mine/3s7f) | |
3S7D
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![BU of 3s7d by Molmil](/molmil-images/mine/3s7d) | |
3S7B
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![BU of 3s7b by Molmil](/molmil-images/mine/3s7b) | Structural Basis of Substrate Methylation and Inhibition of SMYD2 | Descriptor: | (R,R)-2,3-BUTANEDIOL, N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide, N-lysine methyltransferase SMYD2, ... | Authors: | Ferguson, A.D. | Deposit date: | 2011-05-26 | Release date: | 2011-08-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural Basis of Substrate Methylation and Inhibition of SMYD2. Structure, 19, 2011
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3S7J
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![BU of 3s7j by Molmil](/molmil-images/mine/3s7j) | |
3NGA
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![BU of 3nga by Molmil](/molmil-images/mine/3nga) | Human CK2 catalytic domain in complex with CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Ferguson, A.D. | Deposit date: | 2010-06-11 | Release date: | 2010-12-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structural basis of CX-4945 binding to human protein kinase CK2. Febs Lett., 585, 2011
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3NSZ
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![BU of 3nsz by Molmil](/molmil-images/mine/3nsz) | Human CK2 catalytic domain in complex with AMPPN | Descriptor: | Casein kinase II subunit alpha, GLYCEROL, MAGNESIUM ION, ... | Authors: | Ferguson, A.D. | Deposit date: | 2010-07-02 | Release date: | 2010-12-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis of CX-4945 binding to human protein kinase CK2. Febs Lett., 585, 2011
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1QJQ
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![BU of 1qjq by Molmil](/molmil-images/mine/1qjq) | FERRIC HYDROXAMATE RECEPTOR FROM ESCHERICHIA COLI (FHUA) | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DIPHOSPHATE, FERRIC HYDROXAMATE RECEPTOR, ... | Authors: | Ferguson, A.D, Braun, V, Fiedler, H.-P, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-06-29 | Release date: | 2000-06-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA. Protein Sci., 9, 2000
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1QFF
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![BU of 1qff by Molmil](/molmil-images/mine/1qff) | E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ... | Authors: | Ferguson, A.D, Hofmann, E, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-04-10 | Release date: | 2000-07-26 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins. Structure Fold.Des., 8, 2000
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1QKC
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![BU of 1qkc by Molmil](/molmil-images/mine/1qkc) | ESCHERICHIA COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX DELTA TWO-ALBOMYCIN | Descriptor: | 3-HYDROXY-TETRADECANOIC ACID, DELTA-2-ALBOMYCIN A1, DIPHOSPHATE, ... | Authors: | Ferguson, A.D, Braun, V, Fiedler, H.-P, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-07-18 | Release date: | 2000-06-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA. Protein Sci., 9, 2000
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6B3E
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![BU of 6b3e by Molmil](/molmil-images/mine/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
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![BU of 6bsk by Molmil](/molmil-images/mine/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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5H8B
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![BU of 5h8b by Molmil](/molmil-images/mine/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
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![BU of 5h8g by Molmil](/molmil-images/mine/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
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![BU of 5h8e by Molmil](/molmil-images/mine/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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5K72
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![BU of 5k72 by Molmil](/molmil-images/mine/5k72) | IRAK4 in complex with Compound 21 | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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