8DUS
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![BU of 8dus by Molmil](/molmil-images/mine/8dus) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | Descriptor: | Estrogen receptor, [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | Deposit date: | 2022-07-27 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells. NPJ Breast Cancer, 8, 2022
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8DUG
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![BU of 8dug by Molmil](/molmil-images/mine/8dug) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-((S)-3-methylpyrrolidin-1-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | Descriptor: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | Deposit date: | 2022-07-27 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells. NPJ Breast Cancer, 8, 2022
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8DUB
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![BU of 8dub by Molmil](/molmil-images/mine/8dub) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with ((1'-(4-((1-ethylpyrrolidin-3-yl)methyl)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | Descriptor: | Estrogen receptor, [(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | Deposit date: | 2022-07-27 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells. NPJ Breast Cancer, 8, 2022
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8DUK
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![BU of 8duk by Molmil](/molmil-images/mine/8duk) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(methylamino)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | Descriptor: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | Deposit date: | 2022-07-27 | Release date: | 2023-07-05 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells. NPJ Breast Cancer, 8, 2022
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5OVK
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![BU of 5ovk by Molmil](/molmil-images/mine/5ovk) | Crystal structure MabA bound to NADPH from M. smegmatis | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] reductase FabG, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Kussau, T, Van Wyk, N, Viljoen, A, Olieric, V, Flipo, M, Kremer, L, Blaise, M. | Deposit date: | 2017-08-29 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural rearrangements occurring upon cofactor binding in the Mycobacterium smegmatis beta-ketoacyl-acyl carrier protein reductase MabA. Acta Crystallogr D Struct Biol, 74, 2018
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6QUB
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![BU of 6qub by Molmil](/molmil-images/mine/6qub) | Truncated beta-galactosidase III from Bifidobacterium bifidum in complex with galactose | Descriptor: | Beta-galactosidase, CALCIUM ION, beta-D-galactopyranose | Authors: | Thirup, S.S, Nielsen, J.A, Andersen, J.L, Alsarraf, H, Blaise, M. | Deposit date: | 2019-02-27 | Release date: | 2020-03-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Truncated beta-galactosidase III from Bifidobacterium bifidum To Be Published
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6QUC
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![BU of 6quc by Molmil](/molmil-images/mine/6quc) | Truncated beta-galactosidase III from Bifidobacterium bifidum | Descriptor: | Beta-galactosidase, CALCIUM ION, IMIDAZOLE | Authors: | Thirup, S.S, Nielsen, J.A, Andersen, J.L, Alsarraf, H, Blaise, M. | Deposit date: | 2019-02-27 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Truncated beta-galactosidase III from Bifidobacterium bifidum To Be Published
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6QUD
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![BU of 6qud by Molmil](/molmil-images/mine/6qud) | 2-deoxy-galactose reaction intermediate of a Truncated beta-galactosidase III from Bifidobacterium bifidum | Descriptor: | 2-deoxy-alpha-D-galactopyranose, Beta-galactosidase, CALCIUM ION | Authors: | Thirup, S.S, Nielsen, J.A, Andersen, J.L, Alsarraf, H, Blaise, M. | Deposit date: | 2019-02-27 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Truncated beta-galactosidase III from Bifidobacterium bifidum To Be Published
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1N9W
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![BU of 1n9w by Molmil](/molmil-images/mine/1n9w) | Crystal structure of the non-discriminating and archaeal-type aspartyl-tRNA synthetase from Thermus thermophilus | Descriptor: | aspartyl-tRNA synthetase 2 | Authors: | Charron, C, Roy, H, Blaise, M, Giege, R, Kern, D. | Deposit date: | 2002-11-26 | Release date: | 2003-04-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Non-discriminating and discriminating aspartyl-tRNA synthetases differ in
the anticodon-binding domain EMBO J., 22, 2003
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5F4N
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![BU of 5f4n by Molmil](/molmil-images/mine/5f4n) | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | Authors: | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | Deposit date: | 2015-12-03 | Release date: | 2016-05-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737). J.Med.Chem., 59, 2016
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6DRH
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![BU of 6drh by Molmil](/molmil-images/mine/6drh) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein, ... | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
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4XCM
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![BU of 4xcm by Molmil](/molmil-images/mine/4xcm) | Crystal structure of the putative NlpC/P60 D,L endopeptidase from T. thermophilus | Descriptor: | Cell wall-binding endopeptidase-related protein | Authors: | Wong, J, Midtgaard, S, Gysel, K, Thygesen, M.B, Sorensen, K.K, Jensen, K.J, Stougaard, J, Thirup, S, Blaise, M. | Deposit date: | 2014-12-18 | Release date: | 2015-01-14 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | An intermolecular binding mechanism involving multiple LysM domains mediates carbohydrate recognition by an endopeptidase. Acta Crystallogr.,Sect.D, 71, 2015
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6DRE
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![BU of 6dre by Molmil](/molmil-images/mine/6dre) | ADP-ribosyltransferase toxin/immunity pair | Descriptor: | ADP-ribosyl-(Dinitrogen reductase) hydrolase, MAGNESIUM ION, PAAR repeat-containing protein | Authors: | Bosch, D.E, Ting, S, Allaire, M, Mougous, J.D. | Deposit date: | 2018-06-11 | Release date: | 2018-10-31 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bifunctional Immunity Proteins Protect Bacteria against FtsZ-Targeting ADP-Ribosylating Toxins. Cell, 175, 2018
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6EZE
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![BU of 6eze by Molmil](/molmil-images/mine/6eze) | The open conformation of E.coli Elongation Factor Tu in complex with GDPNP. | Descriptor: | DI(HYDROXYETHYL)ETHER, Elongation factor Tu 2, GLYCEROL, ... | Authors: | Johansen, J.S, Blaise, M, Thirup, S.S. | Deposit date: | 2017-11-15 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | E. coli elongation factor Tu bound to a GTP analogue displays an open conformation equivalent to the GDP-bound form. Nucleic Acids Res., 46, 2018
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5OCJ
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![BU of 5ocj by Molmil](/molmil-images/mine/5ocj) | Crystal structure of Ag85C bound to cyclophostin 8beta inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Diacylglycerol acyltransferase/mycolyltransferase Ag85C, methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | Authors: | Viljoen, A, Richard, M, Nguyen, P.C, Spilling, C.D, Canaan, S, Cavalier, J.F, Blaise, M, Kremer, L. | Deposit date: | 2017-07-03 | Release date: | 2018-01-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclipostins and cyclophostin analogs inhibit the antigen 85C from J. Biol. Chem., 293, 2018
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5OVY
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![BU of 5ovy by Molmil](/molmil-images/mine/5ovy) | Crystal structure of MAB_4384 tetR | Descriptor: | Putative transcriptional regulator, TetR family | Authors: | Richard, M, Gutierrez, A.V, Viljoen, A, Ghigo, E, Blaise, M, Kremer, L. | Deposit date: | 2017-08-30 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanistic and Structural Insights Into the Unique TetR-Dependent Regulation of a Drug Efflux Pump inMycobacterium abscessus. Front Microbiol, 9, 2018
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5OVJ
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![BU of 5ovj by Molmil](/molmil-images/mine/5ovj) | Structure of the apo form of Mycobacterium smegmatis MabA | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] reductase FabG, SULFATE ION | Authors: | Kussau, T, Van Wyk, N, Viljoen, A, Olieric, V, Flipo, M, Kremer, L, Blaise, M. | Deposit date: | 2017-08-29 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural rearrangements occurring upon cofactor binding in the Mycobacterium smegmatis beta-ketoacyl-acyl carrier protein reductase MabA. Acta Crystallogr D Struct Biol, 74, 2018
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2I4Q
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![BU of 2i4q by Molmil](/molmil-images/mine/2i4q) | Human renin/PF02342674 complex | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | Deposit date: | 2006-08-22 | Release date: | 2006-10-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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4M65
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![BU of 4m65 by Molmil](/molmil-images/mine/4m65) | In situ thermolysin crystallized on a MiTeGen micromesh with asparagine ligand | Descriptor: | 1,2-ETHANEDIOL, ASPARAGINE, CALCIUM ION, ... | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | Deposit date: | 2013-08-08 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Hitting the target: fragment screening with acoustic in situ
co-crystallization of proteins plus fragment libraries on
pin-mounted data-collection micromeshes Acta Crystallogr.,Sect.D, D70
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4N8Z
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![BU of 4n8z by Molmil](/molmil-images/mine/4n8z) | In situ lysozyme crystallized on a MiTeGen micromesh with benzamidine ligand | Descriptor: | BENZAMIDINE, CHLORIDE ION, Lysozyme C, ... | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | Deposit date: | 2013-10-18 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes. Acta Crystallogr.,Sect.D, 70, 2014
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4P2E
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![BU of 4p2e by Molmil](/molmil-images/mine/4p2e) | Acoustic transfer of protein crystals from agar pedestals to micromeshes for high throughput screening of heavy atom derivatives | Descriptor: | CHLORIDE ION, COPPER (II) ION, Lysozyme C, ... | Authors: | Cuttitta, C.M, Roessler, C.G, Ericson, D.L, Scalia, A, Teplitsky, E, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Sweet, R.M, Soares, A.S. | Deposit date: | 2014-03-03 | Release date: | 2014-04-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Acoustic transfer of protein crystals from agarose pedestals to micromeshes for high-throughput screening. Acta Crystallogr.,Sect.D, 71, 2015
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4NCY
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![BU of 4ncy by Molmil](/molmil-images/mine/4ncy) | In situ trypsin crystallized on a MiTeGen micromesh with imidazole ligand | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ... | Authors: | Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S. | Deposit date: | 2013-10-25 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes. Acta Crystallogr.,Sect.D, 70, 2014
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3RTO
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![BU of 3rto by Molmil](/molmil-images/mine/3rto) | Acoustically mounted porcine insulin microcrystals yield an X-ray SAD structure | Descriptor: | Insulin, ZINC ION | Authors: | Soares, A.S, Engel, M.A, Stearns, R, Datwani, S, Olechno, J, Ellson, R, Skinner, J.M, Allaire, M, Orville, A.M. | Deposit date: | 2011-05-03 | Release date: | 2011-05-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Acoustically Mounted Microcrystals Yield High-Resolution X-ray Structures. Biochemistry, 50, 2011
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1UHV
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![BU of 1uhv by Molmil](/molmil-images/mine/1uhv) | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase | Descriptor: | 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol, Beta-xylosidase | Authors: | Yang, J.K, Yoon, H.J, Ahn, H.J, Il Lee, B, Pedelacq, J.D, Liong, E.C, Berendzen, J, Laivenieks, M, Vieille, C, Zeikus, G.J, Vocadlo, D.J, Withers, S.G, Suh, S.W. | Deposit date: | 2003-07-11 | Release date: | 2003-12-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of beta-D-xylosidase from Thermoanaerobacterium saccharolyticum, a family 39 glycoside hydrolase. J.Mol.Biol., 335, 2004
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2BKT
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![BU of 2bkt by Molmil](/molmil-images/mine/2bkt) | crystal structure of renin-pf00257567 complex | Descriptor: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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