4UCU
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![BU of 4ucu by Molmil](/molmil-images/mine/4ucu) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxyquinoline-2-carboxylic acid, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCT
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![BU of 4uct by Molmil](/molmil-images/mine/4uct) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCV
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![BU of 4ucv by Molmil](/molmil-images/mine/4ucv) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCO
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![BU of 4uco by Molmil](/molmil-images/mine/4uco) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCR
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![BU of 4ucr by Molmil](/molmil-images/mine/4ucr) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 8-hydroxy-2-methylquinoline-6-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UCS
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![BU of 4ucs by Molmil](/molmil-images/mine/4ucs) | Fragment bound to H.influenza NAD dependent DNA ligase | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide, DNA LIGASE | Authors: | Hale, M, Brassington, C, Carcanague, D, Embrey, K, Eyermann, C.J, Giacobbe, R.A, Gingipali, L, Gowravaram, M, Harang, J, Howard, T, Ioannidis, G, Jahic, H, Kutschke, A, Laganas, V.A, Loch, J, Miller, M.D, Murphy-Benenato, K.E, Oguto, H, Otterbein, L, Patel, S.J, Shapiro, A.B, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-04 | Release date: | 2015-10-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | From Fragments to Leads: Novel Bacterial Nad+-Dependent DNA Ligase Inhibitors Tetrahedron Lett., 56, 2015
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4UFZ
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![BU of 4ufz by Molmil](/molmil-images/mine/4ufz) | Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile, DNA LIGASE | Authors: | Murphy-Benenato, K.E, Boriack-Sjodin, P.A, Martinez-Botella, G, Carcanague, D, Gingipali, L, Gowravaram, M, Harang, J, Hale, M, Ioannidis, G, Jahic, H, Johnstone, M, Kutschke, A, Laganas, V.A, Loch, J, Oguto, H, Patel, S.J. | Deposit date: | 2015-03-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development. Bioorg.Med.Chem.Lett., 25, 2015
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4XDP
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![BU of 4xdp by Molmil](/molmil-images/mine/4xdp) | Crystal structure of human KDM4C catalytic domain bound to tris | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-19 | Release date: | 2015-03-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening. J Biomol Screen, 20, 2015
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4Y30
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![BU of 4y30 by Molmil](/molmil-images/mine/4y30) | Crystal structure of human protein arginine methyltransferase PRMT6 bound to SAH and EPZ020411 | Descriptor: | GLYCEROL, MAGNESIUM ION, N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2015-02-10 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound. Acs Med.Chem.Lett., 6, 2015
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4XDO
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![BU of 4xdo by Molmil](/molmil-images/mine/4xdo) | Crystal structure of human KDM4C catalytic domain with OGA | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Lysine-specific demethylase 4C, ... | Authors: | Swinger, K.K, Boriack-Sjodin, P.A. | Deposit date: | 2014-12-19 | Release date: | 2015-03-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening. J Biomol Screen, 20, 2015
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4Y2H
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![BU of 4y2h by Molmil](/molmil-images/mine/4y2h) | |
2ASK
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![BU of 2ask by Molmil](/molmil-images/mine/2ask) | Structure of human Artemin | Descriptor: | SULFATE ION, artemin | Authors: | Silvian, L, Jin, P, Carmillo, P, Boriack-Sjodin, P.A, Pelletier, C, Rushe, M, Gong, B.J, Sah, D, Pepinsky, B, Rossomando, A. | Deposit date: | 2005-08-23 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Artemin crystal structure reveals insights into heparan sulfate binding. Biochemistry, 45, 2006
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4KNR
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![BU of 4knr by Molmil](/molmil-images/mine/4knr) | Hin GlmU bound to WG188 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-10 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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4LH6
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![BU of 4lh6 by Molmil](/molmil-images/mine/4lh6) | Crystal structure of a LigA inhibitor | Descriptor: | 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide, ACETATE ION, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, ... | Authors: | Benenato, K, Wang, H, Mcguire, H.M, Davis, H, Gao, N, Prince, D.B, Jahic, H, Stokes, S.S, Boriack-Sjodin, P.A. | Deposit date: | 2013-06-30 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations. Bioorg.Med.Chem.Lett., 24, 2014
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4MOT
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![BU of 4mot by Molmil](/molmil-images/mine/4mot) | Structure of Streptococcus pneumonia pare in complex with AZ13072886 | Descriptor: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea, Topoisomerase IV subunit B | Authors: | Ogg, D, Boriack-Sjodin, P.A. | Deposit date: | 2013-09-12 | Release date: | 2013-11-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy. Bioorg.Med.Chem.Lett., 24, 2014
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4KPX
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![BU of 4kpx by Molmil](/molmil-images/mine/4kpx) | Hin GlmU bound to WG766 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-14 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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4LP0
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![BU of 4lp0 by Molmil](/molmil-images/mine/4lp0) | Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid, Topoisomerase IV subunit B | Authors: | Basarab, G.S, Manchester, J.I, Bist, S, Boriack-Sjodin, P.A, Dangel, B, Illingsworth, R, Uria-Nickelsen, M, Sherer, B.A, Sriram, S, Eakin, A.E. | Deposit date: | 2013-07-14 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-to-Hit-to-Lead Discovery of a Novel Pyridylurea Scaffold of ATP Competitive Dual Targeting Type II Topoisomerase Inhibiting Antibacterial Agents. J.Med.Chem., 56, 2013
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4KNX
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![BU of 4knx by Molmil](/molmil-images/mine/4knx) | Hin GlmU Bound to WG176 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, SULFATE ION, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-10 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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4KQL
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![BU of 4kql by Molmil](/molmil-images/mine/4kql) | Hin GlmU bound to WG578 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-15 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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4KPZ
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![BU of 4kpz by Molmil](/molmil-images/mine/4kpz) | Hin GlmU bound to a small molecule fragment | Descriptor: | 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione, Bifunctional protein GlmU, MAGNESIUM ION, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-14 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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2B2X
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![BU of 2b2x by Molmil](/molmil-images/mine/2b2x) | VLA1 RdeltaH I-domain complexed with a quadruple mutant of the AQC2 Fab | Descriptor: | Antibody AQC2 Fab, Integrin alpha-1, MAGNESIUM ION | Authors: | Clark, L.A, Boriack-Sjodin, P.A, Eldredge, J, Fitch, C, Friedman, B, Hanf, K.J, Jarpe, M, Liparoto, S.F, Li, Y, Lugovskoy, A. | Deposit date: | 2005-09-19 | Release date: | 2006-04-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Affinity enhancement of an in vivo matured therapeutic antibody using structure-based computational design Protein Sci., 15, 2006
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6ARJ
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![BU of 6arj by Molmil](/molmil-images/mine/6arj) | Crystal structure of CARM1 with EPZ022302 and SAH | Descriptor: | GLYCEROL, Histone-arginine methyltransferase CARM1, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2017-08-22 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma. Sci Rep, 7, 2017
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6ARV
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![BU of 6arv by Molmil](/molmil-images/mine/6arv) | Crystal structure of CARM1 with Compound 2 and SAH | Descriptor: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2017-08-23 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma. Sci Rep, 7, 2017
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2O8Y
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![BU of 2o8y by Molmil](/molmil-images/mine/2o8y) | Apo IRAK4 Kinase Domain | Descriptor: | Interleukin-1 receptor-associated kinase 4 | Authors: | Boriack-Sjodin, P.A, Mol, C. | Deposit date: | 2006-12-12 | Release date: | 2007-12-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of the apo and inhibited IRAK4 kinase domain To be Published
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3TTZ
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![BU of 3ttz by Molmil](/molmil-images/mine/3ttz) | Crystal structure of a topoisomerase ATPase inhibitor | Descriptor: | 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Read, J, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-09-15 | Release date: | 2011-11-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: Optimization of antibacterial activity and efficacy. Bioorg.Med.Chem.Lett., 21, 2011
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