5CCL
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![BU of 5ccl by Molmil](/molmil-images/mine/5ccl) | Crystal structure of SMYD3 with SAM and oxindole compound | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2015-07-02 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. Acs Med.Chem.Lett., 7, 2016
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5CCM
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![BU of 5ccm by Molmil](/molmil-images/mine/5ccm) | Crystal structure of SMYD3 with SAM and EPZ030456 | Descriptor: | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2015-07-02 | Release date: | 2015-09-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. Acs Med.Chem.Lett., 7, 2016
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1URT
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![BU of 1urt by Molmil](/molmil-images/mine/1urt) | MURINE CARBONIC ANHYDRASE V | Descriptor: | CARBONIC ANHYDRASE V, ZINC ION | Authors: | Boriack-Sjodin, P.A, Christianson, D.W. | Deposit date: | 1996-07-03 | Release date: | 1997-01-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of an intramolecular proton transfer site in murine carbonic anhydrase V. Biochemistry, 35, 1996
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5EML
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![BU of 5eml by Molmil](/molmil-images/mine/5eml) | |
5EMJ
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![BU of 5emj by Molmil](/molmil-images/mine/5emj) | Crystal structure of PRMT5:MEP50 with Compound 8 and sinefungin | Descriptor: | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol, GLYCEROL, Methylosome protein 50, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2015-11-06 | Release date: | 2016-02-24 | Last modified: | 2018-04-18 | Method: | X-RAY DIFFRACTION (2.273 Å) | Cite: | Structure and Property Guided Design in the Identification of PRMT5 Tool Compound EPZ015666. ACS Med Chem Lett, 7, 2016
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5EMK
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5EMM
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4X63
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![BU of 4x63 by Molmil](/molmil-images/mine/4x63) | Crystal structure of PRMT5:MEP50 with EPZ015666 and SAH | Descriptor: | Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, Protein arginine N-methyltransferase 5, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2015-05-27 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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4X60
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![BU of 4x60 by Molmil](/molmil-images/mine/4x60) | Crystal structure of PRMT5:MEP50 with EPZ015666 and sinefungin | Descriptor: | GLYCEROL, Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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4X61
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![BU of 4x61 by Molmil](/molmil-images/mine/4x61) | Crystal structure of PRMT5:MEP50 with EPZ015666 and SAM | Descriptor: | GLYCEROL, Methylosome protein 50, N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide, ... | Authors: | Boriack-Sjodin, P.A. | Deposit date: | 2014-12-06 | Release date: | 2015-04-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A selective inhibitor of PRMT5 with in vivo and in vitro potency in MCL models. Nat.Chem.Biol., 11, 2015
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4LH7
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![BU of 4lh7 by Molmil](/molmil-images/mine/4lh7) | Crystal structure of a LigA inhibitor | Descriptor: | 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, ... | Authors: | Boriack-Sjodin, P.A, Prince, D.B. | Deposit date: | 2013-06-30 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 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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2BDN
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![BU of 2bdn by Molmil](/molmil-images/mine/2bdn) | Crystal structure of human MCP-1 bound to a blocking antibody, 11K2 | Descriptor: | Antibody heavy chain 11K2, Antibody light chain 11K2, Small inducible cytokine A2 | Authors: | Boriack-Sjodin, P.A, Rushe, M, Reid, C, Jarpe, M, van Vlijmen, H, Bailly, V. | Deposit date: | 2005-10-20 | Release date: | 2006-06-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structure activity relationships of monocyte chemoattractant proteins in complex with a blocking antibody. Protein Eng.Des.Sel., 19, 2006
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3FAA
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3EOT
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3U2D
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![BU of 3u2d by Molmil](/molmil-images/mine/3u2d) | S. aureus GyrB ATPase domain in complex with small molecule inhibitor | Descriptor: | 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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3U2K
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![BU of 3u2k by Molmil](/molmil-images/mine/3u2k) | S. aureus GyrB ATPase domain in complex with a small molecule inhibitor | Descriptor: | 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, DNA gyrase subunit B, MAGNESIUM ION | Authors: | Boriack-Sjodin, P.A, Prince, D.B, Eakin, A.E, Sherer, B.A. | Deposit date: | 2011-10-03 | Release date: | 2012-01-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents. Antimicrob.Agents Chemother., 56, 2012
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4EM7
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![BU of 4em7 by Molmil](/molmil-images/mine/4em7) | Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid, DNA topoisomerase IV, B subunit | Authors: | Boriack-Sjodin, P.A, Manchester, J. | Deposit date: | 2012-04-11 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV. Bioorg.Med.Chem.Lett., 22, 2012
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4EMV
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![BU of 4emv by Molmil](/molmil-images/mine/4emv) | Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid, DNA topoisomerase IV, B subunit | Authors: | Boriack-Sjodin, P.A, Manchester, J, Hull, K. | Deposit date: | 2012-04-12 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV. Bioorg.Med.Chem.Lett., 22, 2012
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1A42
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![BU of 1a42 by Molmil](/molmil-images/mine/1a42) | HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH BRINZOLAMIDE | Descriptor: | (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Christianson, D.W. | Deposit date: | 1998-02-10 | Release date: | 1999-03-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination. Protein Sci., 7, 1998
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4W6E
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![BU of 4w6e by Molmil](/molmil-images/mine/4w6e) | Human Tankyrase 1 with small molecule inhibitor | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-20 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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4W5S
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![BU of 4w5s by Molmil](/molmil-images/mine/4w5s) | Tankyrase in complex with compound | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-18 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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8SZR
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![BU of 8szr by Molmil](/molmil-images/mine/8szr) | Dog DHX9 bound to ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RNA helicase, ... | Authors: | Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A. | Deposit date: | 2023-05-30 | Release date: | 2023-08-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | Crystal structures of the DExH-box RNA helicase DHX9. Acta Crystallogr D Struct Biol, 79, 2023
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8SZP
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![BU of 8szp by Molmil](/molmil-images/mine/8szp) | Human DHX9 bound to ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase A, ... | Authors: | Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A. | Deposit date: | 2023-05-30 | Release date: | 2023-08-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Crystal structures of the DExH-box RNA helicase DHX9. Acta Crystallogr D Struct Biol, 79, 2023
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8SZS
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![BU of 8szs by Molmil](/molmil-images/mine/8szs) | Cat DHX9 bound to GDP | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Lee, Y.-T, Sickmier, E.A, Boriack-Sjodin, P.A. | Deposit date: | 2023-05-30 | Release date: | 2023-09-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Development of assays to support identification and characterization of modulators of DExH-box helicase DHX9. Slas Discov, 28, 2023
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8SZQ
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![BU of 8szq by Molmil](/molmil-images/mine/8szq) | Cat DHX9 bound to ADP | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A. | Deposit date: | 2023-05-30 | Release date: | 2023-08-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | Crystal structures of the DExH-box RNA helicase DHX9. Acta Crystallogr D Struct Biol, 79, 2023
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