6MO5
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![BU of 6mo5 by Molmil](/molmil-images/mine/6mo5) | Co-Crystal structure of P. aeruginosa LpxC-50228 complex | Descriptor: | MAGNESIUM ION, N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOO
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![BU of 6moo by Molmil](/molmil-images/mine/6moo) | Co-Crystal structure of P. aeruginosa LpxC-achn975 complex | Descriptor: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MO4
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![BU of 6mo4 by Molmil](/molmil-images/mine/6mo4) | Co-Crystal structure of P. aeruginosa LpxC-50067 complex | Descriptor: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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6MOD
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![BU of 6mod by Molmil](/molmil-images/mine/6mod) | Co-Crystal structure of P. aeruginosa LpxC-50432 complex | Descriptor: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | Deposit date: | 2018-10-04 | Release date: | 2019-07-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety. Chemmedchem, 14, 2019
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3GT9
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![BU of 3gt9 by Molmil](/molmil-images/mine/3gt9) | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | Descriptor: | Baculoviral IAP repeat-containing 7, N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide, ZINC ION | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2009-03-27 | Release date: | 2010-03-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres. Bioorg.Med.Chem.Lett., 20, 2010
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3GTA
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![BU of 3gta by Molmil](/molmil-images/mine/3gta) | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing 7, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2009-03-27 | Release date: | 2010-03-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres. Bioorg.Med.Chem.Lett., 20, 2010
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3F7I
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![BU of 3f7i by Molmil](/molmil-images/mine/3f7i) | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2008-11-09 | Release date: | 2009-03-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold J.Med.Chem., 52, 2009
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3F7G
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![BU of 3f7g by Molmil](/molmil-images/mine/3f7g) | Structure of the BIR domain from ML-IAP bound to a peptidomimetic | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Baculoviral IAP repeat-containing protein 7, L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2008-11-09 | Release date: | 2009-03-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold J.Med.Chem., 52, 2009
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3F7H
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![BU of 3f7h by Molmil](/molmil-images/mine/3f7h) | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ... | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | Deposit date: | 2008-11-09 | Release date: | 2009-03-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold J.Med.Chem., 52, 2009
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6OJH
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![BU of 6ojh by Molmil](/molmil-images/mine/6ojh) | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine | Descriptor: | 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine, ACETATE ION, Biotin carboxylase, ... | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | Deposit date: | 2019-04-11 | Release date: | 2020-02-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with (R)-7-(3-aminopyrrolidin-1-yl)-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine To Be Published
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6OI8
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![BU of 6oi8 by Molmil](/molmil-images/mine/6oi8) | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with 7-((1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-chloro-6-(pyridin-3-yl)phenyl)pyrido[2,3-d]pyrimidin-2-amine | Descriptor: | 1,2-ETHANEDIOL, 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine, Biotin carboxylase | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | Deposit date: | 2019-04-09 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase. J.Med.Chem., 62, 2019
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6OI9
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![BU of 6oi9 by Molmil](/molmil-images/mine/6oi9) | Crystal Structure of E. coli Biotin Carboxylase Complexed with 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine | Descriptor: | 1,2-ETHANEDIOL, 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine, Biotin carboxylase | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | Deposit date: | 2019-04-09 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase. J.Med.Chem., 62, 2019
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5UQV
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![BU of 5uqv by Molmil](/molmil-images/mine/5uqv) | |
5UQX
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![BU of 5uqx by Molmil](/molmil-images/mine/5uqx) | |
5DEP
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![BU of 5dep by Molmil](/molmil-images/mine/5dep) | Structure of Pseudomonas aeruginosa LpxA in complex with UDP-GlcNAc | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, PHOSPHATE ION, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | Authors: | Smith, E.W, Chen, Y. | Deposit date: | 2015-08-25 | Release date: | 2015-09-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Structures of Pseudomonas aeruginosa LpxA Reveal the Basis for Its Substrate Selectivity. Biochemistry, 54, 2015
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5DG3
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![BU of 5dg3 by Molmil](/molmil-images/mine/5dg3) | |
5WHC
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![BU of 5whc by Molmil](/molmil-images/mine/5whc) | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Murray, J.M, Rouge, L. | Deposit date: | 2017-07-16 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.548 Å) | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques. J. Med. Chem., 60, 2017
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3UW4
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![BU of 3uw4 by Molmil](/molmil-images/mine/3uw4) | Crystal structure of cIAP1 BIR3 bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | Authors: | Maurer, B, Hymowitz, S. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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3UW5
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![BU of 3uw5 by Molmil](/molmil-images/mine/3uw5) | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | Authors: | Maurer, B, Hymowitz, S.G. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2017-08-02 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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6UEG
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![BU of 6ueg by Molmil](/molmil-images/mine/6ueg) | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | Descriptor: | 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CALCIUM ION | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
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6UEC
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![BU of 6uec by Molmil](/molmil-images/mine/6uec) | Pseudomonas aeruginosa LpxD Complex Structure with Ligand | Descriptor: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
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6UEE
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![BU of 6uee by Molmil](/molmil-images/mine/6uee) | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | Descriptor: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, GLYCEROL | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
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6UED
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![BU of 6ued by Molmil](/molmil-images/mine/6ued) | Apo Pseudomonas aeruginosa LpxD Structure | Descriptor: | GLYCEROL, MAGNESIUM ION, UDP-3-O-acylglucosamine N-acyltransferase | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
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4HVA
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![BU of 4hva by Molmil](/molmil-images/mine/4hva) | |
4NBK
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![BU of 4nbk by Molmil](/molmil-images/mine/4nbk) | |