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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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